2-hydroxypyrimidine-5-carboxylic acid

• ChemBase ID: 64764
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: n1c(ncc(c1)C(=O)O)O
• Canonical SMILES: Oc1ncc(cn1)C(=O)O
• InChI: InChI=1S/C5H4N2O3/c8-4(9)3-1-6-5(10)7-2-3/h1-2H,(H,8,9)(H,6,7,10)
• InChIKey: CRCVTNHORFBTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-hydroxypyrimidine-5-carboxylic acid
• Synonyms: 2-Hydroxypyrimidine-5-carboxylic acid; 5-Carboxypyrimidin-2-ol; 2-Hydroxypyrimidine-5-carboxylic acid 98%

Database IDs

• CAS Number: 38324-83-3
• MDL Number: MFCD08236864
• PubChem SID: 162030503
• PubChem CID: 10510934

CALCULATED PROPERTIES

• Acid pKa: 3.8589318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5627631
• LogD (pH = 7.4): -3.1517856
• Log P: 0.08253907
• Molar Refractivity: 31.9054 cm^3
• Polarizability: 11.671762 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%