Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB000897
Identification
Name: 2-Phenyl-1,3-propanediol monocarbamate
Description:2-phenyl-1,3-propanediol monocarbamate is a member of the chemical class known as Aromatic Homomonocyclic Compounds. These are aromatic compounds containig only one ring, which is homocyclic.
Structure
Thumb
Synonyms:
  • 1,3-Propanediol, 2-phenyl-, monocarbamate
  • 1,3-Propanediol, 2-phenyl-, monocarbamic acid
  • 2-Phenyl-1,3-propanediol monocarbamic acid
  • 2-Phenyl-3-hydroxypropyl carbamate
  • 2-Phenyl-3-hydroxypropyl carbamic acid
Chemical Formula: C10H13NO3
Average Molecular Weight: 195.2151
Monoisotopic Molecular Weight: 195.089543287
InChI Key: JQVQIZWJBLGVRW-UHFFFAOYSA-N
InChI:InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)
CAS number: 25451-53-0
IUPAC Name:3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol
Traditional IUPAC Name: 3-(C-hydroxycarbonimidoyloxy)-2-phenylpropan-1-ol
SMILES:OCC(COC(O)=N)C1=CC=CC=C1
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom Organic compounds
Super ClassBenzenoids
Class Benzene and substituted derivatives
Sub ClassNot Available
Direct Parent Benzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Carboximidic acid derivative
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.507 mg/mLALOGPS
logP0.27ALOGPS
logP1.36ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)6.36ChemAxon
pKa (Strongest Basic)4.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.54 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity62.96 m3·mol-1ChemAxon
Polarizability20.24 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-1900000000-81c107fe4ce7a216b46bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-2900000000-7eb6ccb9e5825420460aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbl-8900000000-a30281ef0e6c4b25cf10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9300000000-47a0ff21e4406bfd4b5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-9e1f6a966217a8e230beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-e6f43d7792d3bc0d17afView in MoNA
References
References:
  • Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB60351
Pubchem Compound ID213060
Kegg IDC16586
ChemSpider ID184751
Wikipedia IDNot Available
BioCyc IDPHENYLTHIOACETOHYDROXIMATE
EcoCyc IDPHENYLTHIOACETOHYDROXIMATE