(2S)-3-phenylpropane-1,2-diol

• ChemBase ID: 2517
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: OC[C@@H](O)Cc1ccccc1
• Canonical SMILES: OC[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1
• InChIKey: JHWQMXKQJVAWKI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenylpropane-1,2-diol
• IUPAC Traditional name: @3-phenyl-1,2-propandiol
• Synonyms: 3-Phenyl-1,2-Propandiol

Database IDs

• PubChem SID: 160965967; 46505837
• PubChem CID: 446127

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.195508
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8642223
• LogD (pH = 7.4): 0.8642222
• Log P: 0.8642223
• Molar Refractivity: 43.5914 cm^3
• Polarizability: 17.010366 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.74
• LOG S: -0.75
• Solubility (Water): 2.71e+01 g/l

DETAILS

DrugBank - DB02803

Drug information: experimental