1-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 278303
• Molecular Formular: C13H17Cl2NO2
• Molecular Mass: 290.18558
• Monoisotopic Mass: 289.06363415
• SMILES: C1(C(=O)O)CN(Cc2cc(Cl)ccc2)CCC1.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1cccc(c1)Cl.Cl
• InChI: InChI=1S/C13H16ClNO2.ClH/c14-12-5-1-3-10(7-12)8-15-6-2-4-11(9-15)13(16)17;/h1,3,5,7,11H,2,4,6,8-9H2,(H,16,17);1H
• InChIKey: CDJVCUBVJYQTBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD04969847
• PubChem SID: 164334213
• PubChem CID: 44630863

CALCULATED PROPERTIES

• Acid pKa: 3.4085627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.020949462
• LogD (pH = 7.4): -0.0033103095
• Log P: 0.022161204
• Molar Refractivity: 67.6334 cm^3
• Polarizability: 26.39877 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.796

Product Information

• Purity: 95%