5-chloro-6-(piperazin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 73619
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: n1cc(cc(c1N1CCNCC1)Cl)C(=O)O
• Canonical SMILES: Clc1cc(cnc1N1CCNCC1)C(=O)O
• InChI: InChI=1S/C10H12ClN3O2/c11-8-5-7(10(15)16)6-13-9(8)14-3-1-12-2-4-14/h5-6,12H,1-4H2,(H,15,16)
• InChIKey: YWIMUHQNVJTAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(piperazin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-(piperazin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 5-Chloro-6-(piperazin-1-yl)pyridine-3-carboxylic acid; 3-Carboxy-5-chloro-6-(piperazin-1-yl)pyridine; 1-(5-Carboxy-3-chloropyridin-2-yl)piperazine; 5-Chloro-6-(piperazin-1-yl)nicotinic acid

Database IDs

• CAS Number: 889953-74-6
• MDL Number: MFCD06245471
• PubChem SID: 162038538
• PubChem CID: 2771794

CALCULATED PROPERTIES

• Acid pKa: 3.752077
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2929238
• LogD (pH = 7.4): -1.3035628
• Log P: -1.2890446
• Molar Refractivity: 61.4596 cm^3
• Polarizability: 23.036001 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant