(2S)-2-hydroxy-2-(4-methoxyphenyl)acetic acid

• ChemBase ID: 288690
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: O=C(O)[C@@H](O)c1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)[C@@H](C(=O)O)O
• InChI: InChI=1S/C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/t8-/m0/s1
• InChIKey: ITECRQOOEQWFPE-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
• IUPAC Traditional name: (S)-hydroxy(4-methoxyphenyl)acetic acid
• Synonyms: L-4-Methoxymandelic acid

Database IDs

• CAS Number: 75172-66-6
• PubChem SID: 180674221
• PubChem CID: 6951706

CALCULATED PROPERTIES

• Acid pKa: 3.427986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3226246
• LogD (pH = 7.4): -2.657506
• Log P: 0.73816437
• Molar Refractivity: 45.167 cm^3
• Polarizability: 17.708996 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%