3-[(2R)-2-carboxy-2-hydroxyethyl]benzoic acid

• ChemBase ID: 305808
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: c1(cccc(c1)C[C@H](C(=O)O)O)C(=O)O
• Canonical SMILES: O[C@@H](C(=O)O)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H10O5/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8,11H,5H2,(H,12,13)(H,14,15)/t8-/m1/s1
• InChIKey: QOJNCZPYJHQQOQ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-2-carboxy-2-hydroxyethyl]benzoic acid
• IUPAC Traditional name: 3-[(2R)-2-carboxy-2-hydroxyethyl]benzoic acid
• Synonyms: Cerberic acid B

Database IDs

• CAS Number: 1309362-77-3

CALCULATED PROPERTIES

• Acid pKa: 3.1864617
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8544192
• LogD (pH = 7.4): -5.727386
• Log P: 0.84207976
• Molar Refractivity: 50.715 cm^3
• Polarizability: 19.43008 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder