1-(4-chloropyridine-2-carbonyl)piperidine-2-carboxylic acid

• ChemBase ID: 45609
• Molecular Formular: C12H13ClN2O3
• Molecular Mass: 268.69622
• Monoisotopic Mass: 268.06146997
• SMILES: N1(C(=O)c2cc(ccn2)Cl)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1nccc(c1)Cl
• InChI: InChI=1S/C12H13ClN2O3/c13-8-4-5-14-9(7-8)11(16)15-6-2-1-3-10(15)12(17)18/h4-5,7,10H,1-3,6H2,(H,17,18)
• InChIKey: OUJORBXKXXAKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloropyridine-2-carbonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-chloropyridine-2-carbonyl)piperidine-2-carboxylic acid
• Synonyms: 1-[(4-Chloro-2-pyridinyl)carbonyl]-2-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD12094730
• PubChem SID: 162050372
• PubChem CID: 43625160

CALCULATED PROPERTIES

• Acid pKa: 3.2067306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6878663
• LogD (pH = 7.4): -1.8606101
• Log P: 1.5837666
• Molar Refractivity: 65.1776 cm^3
• Polarizability: 25.102448 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false