2-oxopentanedioic acid; 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase ID: 294320
• Molecular Formular: C13H17NO8
• Molecular Mass: 315.27598
• Monoisotopic Mass: 315.09541651
• SMILES: Cc1c(O)c(CO)c(CO)cn1.O=C(O)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)C(=O)O.OCc1cnc(c(c1CO)O)C
• InChI: InChI=1S/C8H11NO3.C5H6O5/c1-5-8(12)7(4-11)6(3-10)2-9-5;6-3(5(9)10)1-2-4(7)8/h2,10-12H,3-4H2,1H3;1-2H2,(H,7,8)(H,9,10)
• InChIKey: MLAUVUHGQARGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxopentanedioic acid; 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC Traditional name: pyridoxine oxoglutarate
• Synonyms: (5-Hydroxy-6-methylpyridine-3,4-diyl)dimethanol 2-oxopentanedioate

Database IDs

• CAS Number: 27280-85-9
• MDL Number: MFCD00239524
• PubChem SID: 180679851
• PubChem CID: 160145

CALCULATED PROPERTIES

• Acid pKa: 9.39743
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2796693
• LogD (pH = 7.4): -0.96294767
• Log P: -0.9513213
• Molar Refractivity: 44.1053 cm^3
• Polarizability: 16.756275 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%