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

• ChemBase ID: 294913
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: Cc1c(nc(Cl)nc1)C(=O)O
• Canonical SMILES: Clc1ncc(c(n1)C(=O)O)C
• InChI: InChI=1S/C6H5ClN2O2/c1-3-2-8-6(7)9-4(3)5(10)11/h2H,1H3,(H,10,11)
• InChIKey: JZXOFYWUUZOAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 933746-10-2
• MDL Number: MFCD13193603
• PubChem SID: 180680444
• PubChem CID: 70701167

CALCULATED PROPERTIES

• Acid pKa: 3.3036363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6642734
• LogD (pH = 7.4): -1.91019
• Log P: 1.5151404
• Molar Refractivity: 40.1463 cm^3
• Polarizability: 14.8039875 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%