(1R)-2-(benzylamino)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol (CHEM043182)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:40:33 UTC
Update Date2016-11-09 01:22:52 UTC
Accession NumberCHEM043182
Identification
Common Name(1R)-2-(benzylamino)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC18H20FNO2
Average Molecular Mass301.361 g/mol
Monoisotopic Mass301.148 g/mol
CAS Registry Number1030385-16-0
IUPAC Name(1R)-2-(benzylamino)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]ethan-1-ol
Traditional Name(1R)-2-(benzylamino)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]ethanol
SMILES[H][C@@](O)(CNCC1=CC=CC=C1)[C@]1([H])CCC2=CC(F)=CC=C2O1
InChI IdentifierInChI=1S/C18H20FNO2/c19-15-7-9-17-14(10-15)6-8-18(22-17)16(21)12-20-11-13-4-2-1-3-5-13/h1-5,7,9-10,16,18,20-21H,6,8,11-12H2/t16-,18+/m1/s1
InChI KeyUWHPUMRASBVSQY-AEFFLSMTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct Parent1-benzopyrans
Alternative Parents
Substituents
  • 1-benzopyran
  • Phenylmethylamine
  • Benzylamine
  • Aralkylamine
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Oxacycle
  • Secondary amine
  • Ether
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.027 g/LALOGPS
logP3.4ALOGPS
logP3.23ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)13.82ChemAxon
pKa (Strongest Basic)8.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.49 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity83.62 m³·mol⁻¹ChemAxon
Polarizability31.83 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0udl-7519000000-204734db442fd731245aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0096-5900000000-09588d303d360e7dc89cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-7ce8ad2dcc5a714c29bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0109000000-3a9c154473b0e2927e94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-1902000000-1808549544adb9be5058Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05i0-3900000000-b1e4c569b90b88d7222aSpectrum
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 IDNot Available
PubChem Compound ID20575860
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available