2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid hydrate

• ChemBase ID: 301625
• Molecular Formular: C20H20O9
• Molecular Mass: 404.3674
• Monoisotopic Mass: 404.11073222
• SMILES: O.OC(C(O)(C(=O)O)C(=O)c1ccc(C)cc1)(C(=O)O)C(=O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)C(C(C(=O)c1ccc(cc1)C)(C(=O)O)O)(C(=O)O)O.O
• InChI: InChI=1S/C20H18O8.H2O/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);1H2
• InChIKey: XVNKNFCMXHXIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid hydrate
• IUPAC Traditional name: 2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid hydrate
• Synonyms: D-Tartaric acid 2,3-di-p-toluoyl ester monohydrate; Di-p-toluoyl-D-tartaric acid monohydrate

Database IDs

• CAS Number: 71607-31-3
• EC Number: 251-132-2
• MDL Number: MFCD00149567

CALCULATED PROPERTIES

• Acid pKa: 2.8359034
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.9523416
• LogD (pH = 7.4): -3.6116254
• Log P: 2.4231603
• Molar Refractivity: 96.329 cm^3
• Polarizability: 37.0012 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165°C
• Optical Rotation: +142 (c=1 in methanol)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%