6-hydroxy-5-methylpyrimidine-4-carboxylic acid

• ChemBase ID: 289803
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: O=C(c1ncnc(O)c1C)O
• Canonical SMILES: OC(=O)c1ncnc(c1C)O
• InChI: InChI=1S/C6H6N2O3/c1-3-4(6(10)11)7-2-8-5(3)9/h2H,1H3,(H,10,11)(H,7,8,9)
• InChIKey: UCGQDPAMFRDQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-methylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-5-methylpyrimidine-4-carboxylic acid
• Synonyms: 6-Hydroxy-5-methylpyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 1159010-94-2
• PubChem SID: 180675334
• PubChem CID: 53308488

CALCULATED PROPERTIES

• Acid pKa: 3.342544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3048306
• LogD (pH = 7.4): -2.5328066
• Log P: 0.8974823
• Molar Refractivity: 36.9421 cm^3
• Polarizability: 13.407817 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%