2-chloro-4-methylpyrimidine-5-carboxylic acid

• ChemBase ID: 78300
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: n1c(c(cnc1Cl)C(=O)O)C
• Canonical SMILES: Clc1ncc(c(n1)C)C(=O)O
• InChI: InChI=1S/C6H5ClN2O2/c1-3-4(5(10)11)2-8-6(7)9-3/h2H,1H3,(H,10,11)
• InChIKey: DSEHPQBQVDLHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-chloro-4-methylpyrimidine-5-carboxylic acid
• Synonyms: 5-Carboxy-2-chloro-4-methylpyrimidine; 2-Chloro-4-methylpyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 13008-17-8; 188781-10-4
• MDL Number: MFCD09863167
• PubChem SID: 162043072
• PubChem CID: 10487414

CALCULATED PROPERTIES

• Acid pKa: 3.647796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.101999
• LogD (pH = 7.4): -2.5785217
• Log P: 0.7472389
• Molar Refractivity: 40.0686 cm^3
• Polarizability: 14.803254 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/Keep Cold

Product Information

• Purity: 98%