1-(3-chloropyridin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 259568
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: N1(c2ncccc2Cl)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ncccc1Cl
• InChI: InChI=1S/C11H13ClN2O2/c12-9-4-1-5-13-10(9)14-6-2-3-8(7-14)11(15)16/h1,4-5,8H,2-3,6-7H2,(H,15,16)
• InChIKey: SNIJJDOFXHTRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-chloropyridin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(3-chloropyridin-2-yl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09816305
• PubChem SID: 164315478
• PubChem CID: 20120080

CALCULATED PROPERTIES

• Acid pKa: 3.8065124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6472857
• LogD (pH = 7.4): -0.90902996
• Log P: 1.2377268
• Molar Refractivity: 61.6759 cm^3
• Polarizability: 23.354366 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.269

Product Information

• Purity: 95%