4-chloropyrimidine-2-carboxylic acid

• ChemBase ID: 804494
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: c1c(nc(nc1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1nc(Cl)ccn1
• InChI: InChI=1S/C5H3ClN2O2/c6-3-1-2-7-4(8-3)5(9)10/h1-2H,(H,9,10)
• InChIKey: UURIMXSRDJGGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyrimidine-2-carboxylic acid
• IUPAC Traditional name: 4-chloropyrimidine-2-carboxylic acid
• Synonyms: 4-CHLOROPYRIMIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 944901-20-6

CALCULATED PROPERTIES

• Acid pKa: -1.1513082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.964699
• LogD (pH = 7.4): -2.4101038
• Log P: 1.1707988
• Molar Refractivity: 35.5055 cm^3
• Polarizability: 13.020075 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%