4,6-dimethylpyrimidine-5-carboxylic acid

• ChemBase ID: 66853
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1nc(c(c(n1)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)ncnc1C
• InChI: InChI=1S/C7H8N2O2/c1-4-6(7(10)11)5(2)9-3-8-4/h3H,1-2H3,(H,10,11)
• InChIKey: SBJRXHBKPCHGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4,6-dimethylpyrimidine-5-carboxylic acid
• Synonyms: 4,6-Dimethylpyrimidine-5-carboxylic acid; 5-Carboxy-4,6-dimethylpyrimidine; 5-Carboxy-4,6-dimethyl-1,3-diazine

Database IDs

• CAS Number: 157335-93-8
• MDL Number: MFCD07787545
• PubChem SID: 162032589
• PubChem CID: 14922222

CALCULATED PROPERTIES

• Acid pKa: 3.5314317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0748978
• LogD (pH = 7.4): -3.4209442
• Log P: -0.25547737
• Molar Refractivity: 39.1615 cm^3
• Polarizability: 14.462317 Å^3
• Polar Surface Area: 63.08 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: 95+%; 98%