methyl (2R)-2-hydroxy-3-phenylpropanoate

• ChemBase ID: 288613
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O=C(OC)[C@H](O)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)O
• InChI: InChI=1S/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m1/s1
• InChIKey: NMPPJJIBQQCOOI-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-hydroxy-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-hydroxy-3-phenylpropanoate
• Synonyms: (R)-Methyl 2-hydroxy-3-phenylpropanoate

Database IDs

• CAS Number: 27000-00-6
• PubChem SID: 180674144
• PubChem CID: 10986876

CALCULATED PROPERTIES

• Acid pKa: 12.617171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3303909
• LogD (pH = 7.4): 1.3303883
• Log P: 1.3303909
• Molar Refractivity: 48.2279 cm^3
• Polarizability: 19.08211 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%