4-hydroxypyrimidine-5-carboxylic acid

• ChemBase ID: 284146
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1(c(ncnc1)O)C(=O)O
• Canonical SMILES: OC(=O)c1cncnc1O
• InChI: InChI=1S/C5H4N2O3/c8-4-3(5(9)10)1-6-2-7-4/h1-2H,(H,9,10)(H,6,7,8)
• InChIKey: JKDACPUPAMICIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-hydroxypyrimidine-5-carboxylic acid
• Synonyms: 4-hydroxypyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 65754-04-3
• MDL Number: MFCD08692965
• PubChem SID: 180669677
• PubChem CID: 15136786

CALCULATED PROPERTIES

• Acid pKa: 3.536845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3082947
• LogD (pH = 7.4): -2.7159336
• Log P: 0.6482106
• Molar Refractivity: 32.2729 cm^3
• Polarizability: 11.668114 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 321 - 323°C
• Hydrophobicity(logP): -0.884

Product Information

• Purity: 95%; 95+%