(2S)-2-hydroxy-2-phenylacetonitrile

• ChemBase ID: 4286
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: O[C@H](C#N)c1ccccc1
• Canonical SMILES: O[C@@H](c1ccccc1)C#N
• InChI: InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1
• InChIKey: NNICRUQPODTGRU-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-2-phenylacetonitrile
• IUPAC Traditional name: (S)-mandelonitrile
• Synonyms: (S)-HYDROXY(PHENYL)ACETONITRILE

Database IDs

• PubChem SID: 46508338; 160967718
• PubChem CID: 439767

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.795695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9537843
• LogD (pH = 7.4): 0.95376706
• Log P: 0.9537845
• Molar Refractivity: 37.6831 cm^3
• Polarizability: 14.46246 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.68
• LOG S: -1.35
• Solubility (Water): 5.89e+00 g/l

DETAILS

DrugBank - DB04737

Drug information: experimental