2-chloropyrimidine-5-carboxylic acid

• ChemBase ID: 64765
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: n1c(ncc(c1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cnc(nc1)Cl
• InChI: InChI=1S/C5H3ClN2O2/c6-5-7-1-3(2-8-5)4(9)10/h1-2H,(H,9,10)
• InChIKey: DUCXUPKLVVSJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 374068-01-6
• MDL Number: MFCD06739036
• PubChem SID: 162030504
• PubChem CID: 11094906

CALCULATED PROPERTIES

• Acid pKa: 3.8242536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0629057
• LogD (pH = 7.4): -2.6352077
• Log P: 0.6158687
• Molar Refractivity: 35.4771 cm^3
• Polarizability: 13.068674 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%