12-Aminododecanoic acid (CHEM014627)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:33:21 UTC
Update Date2016-11-09 01:15:02 UTC
Accession NumberCHEM014627
Identification
Common Name12-Aminododecanoic acid
ClassSmall Molecule
DescriptionAn omega-amino fatty acid that is dodecanoic acid in which one of the terminal amino hydrogens has been replaced by an amino group.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
12-Amino-dodecanoic acidChEBI
12-Aminolauric acidChEBI
Omega-aminododecanoic acidChEBI
Omega-aminolauric acidChEBI
12-Amino-dodecanoateGenerator
12-AminolaateGenerator
12-Aminolaic acidGenerator
Omega-aminododecanoateGenerator
Omega-aminolaateGenerator
Omega-aminolaic acidGenerator
12-AminododecanoateGenerator
12-Aminododecanoic acid, hydrochlorideMeSH
12-Amino-N-dodecanoic acidMeSH
Chemical FormulaC12H25NO2
Average Molecular Mass215.332 g/mol
Monoisotopic Mass215.189 g/mol
CAS Registry Number693-57-2
IUPAC Name12-aminododecanoic acid
Traditional Name12-aminododecanoic acid
SMILESNCCCCCCCCCCCC(O)=O
InChI IdentifierInChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)
InChI KeyPBLZLIFKVPJDCO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Amino fatty acid
  • Straight chain fatty acid
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Amine
  • Carbonyl group
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.039 g/LALOGPS
logP0.25ALOGPS
logP0.67ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity62.27 m³·mol⁻¹ChemAxon
Polarizability27.34 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0930000000-533aa836d09304cac343Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-2900000000-7f5fb82337f20060b5eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9300000000-5c4dae288d9a9cdef5f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0290000000-a27da0fcc09af86c2bbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2890000000-b6dd5ad1e44402f9bc44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9400000000-25c2b5b121e9efcf0a79Spectrum
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 IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID42025
PubChem Compound ID69661
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15261290
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16750613
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17256367
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=17266343
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=18685217
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=19420719
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21289408
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21382714
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22593719
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=22709433
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=22917277
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=25912724
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=26969251
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=27107110
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=27541724
16.
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