5-methylpyrimidine-2-carboxylic acid

• ChemBase ID: 294332
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: O=C(c1ncc(C)cn1)O
• Canonical SMILES: OC(=O)c1ncc(cn1)C
• InChI: InChI=1S/C6H6N2O2/c1-4-2-7-5(6(9)10)8-3-4/h2-3H,1H3,(H,9,10)
• InChIKey: BADCKQUVPNDPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-methylpyrimidine-2-carboxylic acid
• Synonyms: 5-Methylpyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 99420-75-4
• MDL Number: MFCD09910349
• PubChem SID: 180679863
• PubChem CID: 15160170

CALCULATED PROPERTIES

• Acid pKa: 2.739901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2214222
• LogD (pH = 7.4): -2.7639189
• Log P: 0.8130178
• Molar Refractivity: 34.6806 cm^3
• Polarizability: 12.725336 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%