5-chloropyrimidine-2-carboxylic acid

• ChemBase ID: 114781
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: c1(ncc(cn1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(cn1)Cl
• InChI: InChI=1S/C5H3ClN2O2/c6-3-1-7-4(5(9)10)8-2-3/h1-2H,(H,9,10)
• InChIKey: QAHZTYHFUHDFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-chloropyrimidine-2-carboxylic acid
• Synonyms: 5-chloropyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 38275-61-5
• MDL Number: MFCD07440094
• PubChem SID: 162100331
• PubChem CID: 7140348

CALCULATED PROPERTIES

• Acid pKa: 2.321642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2160754
• LogD (pH = 7.4): -2.7019842
• Log P: 0.87739897
• Molar Refractivity: 34.4442 cm^3
• Polarizability: 12.989709 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.169

Product Information

• Purity: 95+%; 98%