Dodecane, 1-(methylthio)-, manuf. of, by-products from, distn. lights (CHEM009673)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:09:11 UTC
Update Date2016-11-09 01:14:03 UTC
Accession NumberCHEM009673
Identification
Common NameDodecane, 1-(methylthio)-, manuf. of, by-products from, distn. lights
ClassSmall Molecule
DescriptionA member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group.
Contaminant Sources
  • HMDB Contaminants - Urine
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1H-Imidazole-4-ethanamineChEBI
2-(4-Imidazolyl)ethylamineChEBI
2-(1H-Imidazol-4-yl)ethanamineHMDB
2-(1H-Imidazol-4-yl)ethylamineHMDB
2-(1H-Imidazol-5-yl)ethanamineHMDB
2-(1H-Imidazol-5-yl)ethylamineHMDB
2-(4-Imidazolyl)ethanamineHMDB
2-Imidazol-4-yl-ethylamineHMDB
2-Imidazol-4-ylethylamineHMDB
4-(2-Aminoethyl)-1H-imidazoleHMDB
4-(2-Aminoethyl)imidazoleHMDB
4-ImidazoleethylamineHMDB
5-ImidazoleethylamineHMDB
b-Imidazolyl-4-ethylamineHMDB
beta-AminoethylglyoxalineHMDB
beta-AminoethylimidazoleHMDB
beta-AminothethylglyoxalineHMDB
beta-Imidazolyl-4-ethylamineHMDB
EraminHMDB
ErgamineHMDB
ErgotidineHMDB
HSMHMDB
2-(3H-Imidazol-4-yl)ethylamineHMDB
Imidazole-4-ethylamineHMDB
Β-imidazolyl-4-ethylamineHMDB
HistamineHMDB
Chemical FormulaC5H9N3
Average Molecular Mass111.145 g/mol
Monoisotopic Mass111.080 g/mol
CAS Registry Number1224877-20-6
IUPAC Name2-(1H-imidazol-4-yl)ethan-1-amine
Traditional Namehistamine
SMILESNCCC1=CNC=N1
InChI IdentifierInChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
InChI KeyNTYJJOPFIAHURM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent2-arylethylamines
Alternative Parents
Substituents
  • 2-arylethylamine
  • Aralkylamine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility169 g/LALOGPS
logP-0.69ALOGPS
logP-0.7ChemAxon
logS0.18ALOGPS
pKa (Strongest Acidic)14.46ChemAxon
pKa (Strongest Basic)9.58ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area54.7 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.66 m³·mol⁻¹ChemAxon
Polarizability12.08 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0f79-5910000000-9946e1707fcaf5562f88Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-00di-2910000000-8c243055df15d6ce8116Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00di-9710000000-bf79b524c104e1cc94baSpectrum
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0udi-2900000000-a40a3d0aed04ccfe9365Spectrum
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-00dr-3910000000-44d8fb649d4e75eba66cSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f79-5910000000-9946e1707fcaf5562f88Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-2910000000-8c243055df15d6ce8116Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-9710000000-bf79b524c104e1cc94baSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0udi-2900000000-a40a3d0aed04ccfe9365Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-3910000000-44d8fb649d4e75eba66cSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0udi-2900000000-a40a3d0aed04ccfe9365Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-3910000000-44d8fb649d4e75eba66cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-3de6a14d8a45af6c9d66Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-01ot-9600000000-06c58d75770dfd76aeabSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-00kf-9000000000-0135b8f0628e592abc22Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-000x-9000000000-6fccc177582b320a48aeSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-03di-1900000000-6cda8885da689473fb42Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-0002-9100000000-37450d9969c24ad44ad7Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-0002-9000000000-e9e368926d3146437e13Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-015a-9000000000-f51ad8a8259595600938Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-00lu-9000000000-3e02d5b58a7c9f77ec53Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positivesplash10-03di-0900000000-046407320168835599f0Spectrum
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-03di-3900000000-29ccabc0b6f5396168f2Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-1900000000-6cda8885da689473fb42Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-9100000000-37450d9969c24ad44ad7Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-9000000000-e9e368926d3146437e13Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-015a-9000000000-f51ad8a8259595600938Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00lu-9000000000-77394d92ed9170d75b98Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03di-0900000000-046407320168835599f0Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-01ot-9400000000-a19fc5e555afd53dafe7Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-982b635075f56f26d216Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0frx-9000000000-262a5d1ecfe104fb5771Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-9700000000-b06ddb1eb7ed3ddf4f69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-a93565f24c40eddb6cf4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9000000000-71d70766bb4f9d3b13a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-2705dc2d177edbc4faa4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-6900000000-9e9ebaae6f68b4c2d89dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-9d4fe74f18b21423615dSpectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-9d57c893be8c75ce8178Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB05381
HMDB IDHMDB0000870
FooDB IDFDB012596
Phenol Explorer IDNot Available
KNApSAcK IDC00001414
BiGG ID1810403
BioCyc IDHISTAMINE
METLIN ID68
PDB IDNot Available
Wikipedia LinkHistamine
Chemspider ID753
ChEBI ID18295
PubChem Compound ID774
Kegg Compound IDC00388
YMDB IDYMDB01556
ECMDB IDM2MDB004848
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19547708
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19843401
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22770225
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24101735
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8. Pyman, Frank L. 2-Thiol-4(5)-b-aminoethylglyoxaline (2-thiolhistamine). Journal of the Chemical Society (1930), 98-100.
9. Dvorak AM: New aspects of mast cell biology. Int Arch Allergy Immunol. 1997 Sep;114(1):1-9.
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22. Gill DS, Fonseca VA, Barradas MA, Balliod R, Moorhead JF, Dandona P: Plasma histamine in patients with chronic renal failure and nephrotic syndrome. J Clin Pathol. 1991 Mar;44(3):243-5.
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24. Bruysters M, Jongejan A, Gillard M, van de Manakker F, Bakker RA, Chatelain P, Leurs R: Pharmacological differences between human and guinea pig histamine H1 receptors: Asn84 (2.61) as key residue within an additional binding pocket in the H1 receptor. Mol Pharmacol. 2005 Apr;67(4):1045-52. Epub 2004 Dec 30.
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30. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3.
31. de las Rivas B, Marcobal A, Carrascosa AV, Munoz R: PCR detection of foodborne bacteria producing the biogenic amines histamine, tyramine, putrescine, and cadaverine. J Food Prot. 2006 Oct;69(10):2509-14.