2-methylpyrimidine-5-carboxylic acid

• ChemBase ID: 50250
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(C(=O)O)cnc(nc1)C
• Canonical SMILES: OC(=O)c1cnc(nc1)C
• InChI: InChI=1S/C6H6N2O2/c1-4-7-2-5(3-8-4)6(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: NMGIXZFBQPETOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-methylpyrimidine-5-carboxylic acid
• Synonyms: 2-Methyl-5-pyrimidinecarboxylic acid; 2-Methylpyrimidine-5-carboxylic acid 97%; 2-Methylpyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 5194-32-1
• MDL Number: MFCD08235210
• PubChem SID: 162055013
• PubChem CID: 13670875

CALCULATED PROPERTIES

• Acid pKa: 3.8454938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5344245
• LogD (pH = 7.4): -3.1457863
• Log P: 0.12682562
• Molar Refractivity: 34.6029 cm^3
• Polarizability: 12.714768 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-205°C
• Partition Coefficient: -0.463

Safety Information

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

Product Information

• Purity: 95+%; 98%