6-chloro-2-methoxypyrimidine-4-carboxylic acid

• ChemBase ID: 803730
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: c1c(nc(nc1Cl)OC)C(=O)O
• Canonical SMILES: COc1nc(Cl)cc(n1)C(=O)O
• InChI: InChI=1S/C6H5ClN2O3/c1-12-6-8-3(5(10)11)2-4(7)9-6/h2H,1H3,(H,10,11)
• InChIKey: OTJAPWDVYUCUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methoxypyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-methoxypyrimidine-4-carboxylic acid
• Synonyms: 6-CHLORO-2-METHOXYPYRIMIDINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 944902-07-2

CALCULATED PROPERTIES

• Acid pKa: 3.3716652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6797054
• LogD (pH = 7.4): -1.9722896
• Log P: 1.4385053
• Molar Refractivity: 41.8818 cm^3
• Polarizability: 15.590925 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%