6-methylpyrimidine-4-carboxylic acid

• ChemBase ID: 277663
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(C(=O)O)ncnc(c1)C
• Canonical SMILES: Cc1cc(ncn1)C(=O)O
• InChI: InChI=1S/C6H6N2O2/c1-4-2-5(6(9)10)8-3-7-4/h2-3H,1H3,(H,9,10)
• InChIKey: YSRGRWJKRYESQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09881198
• PubChem SID: 164333573
• PubChem CID: 19018488

CALCULATED PROPERTIES

• Acid pKa: 3.5774255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.751572
• LogD (pH = 7.4): -3.1457458
• Log P: 0.22453886
• Molar Refractivity: 34.198 cm^3
• Polarizability: 12.718636 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.599

Product Information

• Purity: 95%