3-benzyl-4-methoxy-4-oxobutanoic acid

• ChemBase ID: 302530
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: COC(=O)C(Cc1ccccc1)CC(=O)O
• Canonical SMILES: COC(=O)C(Cc1ccccc1)CC(=O)O
• InChI: InChI=1S/C12H14O4/c1-16-12(15)10(8-11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)
• InChIKey: BUNMUVFKMIOEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: 3-benzyl-4-methoxy-4-oxobutanoic acid
• Synonyms: (S)-(-)-3-Methoxycarbonyl-4-phenylbutyric acid; (S)-(-)-2-Benzylsuccinic acid 1-methyl ester; (R)-(+)-3-Methoxycarbonyl-4-phenylbutyric acid; (R)-(+)-2-Benzylsuccinic acid 1-methyl ester; (S)-(-)-2-苄基琥珀酸-1-甲酯; (R)-(+)-2-苯基丁二酸 1-甲基酯

Database IDs

• CAS Number: 182247-45-6; 119807-84-0
• EC Number: 000-000-0
• MDL Number: MFCD00211258; MFCD01311761
• Beilstein Number: 8057113; 7638790

CALCULATED PROPERTIES

• Acid pKa: 4.395111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.732674
• LogD (pH = 7.4): -1.0229965
• Log P: 1.86877
• Molar Refractivity: 57.5766 cm^3
• Polarizability: 22.680405 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5155
• Optical Rotation: +24 (c=1 in methanol)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%, ee 98+%; 98+%, ee 98+%