2,6-dimethylpyrimidine-4-carboxylic acid

• ChemBase ID: 306618
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n1c(C(=O)O)cc(nc1C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-4-3-6(7(10)11)9-5(2)8-4/h3H,1-2H3,(H,10,11)
• InChIKey: MCFSYMKFEOQWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2,6-dimethylpyrimidine-4-carboxylic acid
• Synonyms: 2,6-dimethylpyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 54198-74-2
• MDL Number: MFCD09755956

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2587949
• LogD (pH = 7.4): -2.6928527
• Log P: 0.71466655
• Molar Refractivity: 38.8224 cm^3
• Polarizability: 14.46792 Å^3
• Polar Surface Area: 63.08 Å^2