2-(3-chlorophenyl)-1-methylpiperidine-3-carboxylic acid

• ChemBase ID: 276082
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: C1(C(c2cc(Cl)ccc2)N(CCC1)C)C(=O)O
• Canonical SMILES: CN1CCCC(C1c1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C13H16ClNO2/c1-15-7-3-6-11(13(16)17)12(15)9-4-2-5-10(14)8-9/h2,4-5,8,11-12H,3,6-7H2,1H3,(H,16,17)
• InChIKey: NLGJBZSAVIJXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
• Synonyms: 2-(3-chlorophenyl)-1-methylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD19382035
• PubChem SID: 164331992
• PubChem CID: 54594000

CALCULATED PROPERTIES

• Acid pKa: 3.3936994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.080434136
• LogD (pH = 7.4): 0.05659731
• Log P: 0.08159447
• Molar Refractivity: 67.3036 cm^3
• Polarizability: 26.39825 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 0.617

Product Information

• Purity: 95%