6-hydroxypyrimidine-4-carboxylic acid

• ChemBase ID: 64414
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1c(C(=O)O)ncnc1O
• Canonical SMILES: Oc1ncnc(c1)C(=O)O
• InChI: InChI=1S/C5H4N2O3/c8-4-1-3(5(9)10)6-2-7-4/h1-2H,(H,9,10)(H,6,7,8)
• InChIKey: QYGHXDAYBIFGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxypyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-hydroxypyrimidine-4-carboxylic acid
• Synonyms: 6-Hydroxypyrimidine-4-carboxylic acid; 4-Carboxypyrimidin-6-ol

Database IDs

• CAS Number: 6299-87-2
• MDL Number: MFCD00023267
• PubChem SID: 162030153
• PubChem CID: 239692

CALCULATED PROPERTIES

• Acid pKa: 3.4883502
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6881522
• LogD (pH = 7.4): -3.0145874
• Log P: 0.3840609
• Molar Refractivity: 31.9009 cm^3
• Polarizability: 11.671321 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.698

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%