1-benzylpiperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15686
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C1(C(=O)O)CN(Cc2ccccc2)CCC1.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6,12H,4,7-10H2,(H,15,16);1H
• InChIKey: GDQLYIBFDWPBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-benzylpiperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-Benzylpiperidine-3-carboxylic acid hydrochloride

Database IDs

• CAS Number: 141943-04-6; 50585-92-7
• MDL Number: MFCD06799952
• PubChem SID: 160978993
• PubChem CID: 44119631

CALCULATED PROPERTIES

• Acid pKa: 3.763939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5922577
• LogD (pH = 7.4): -0.5881527
• Log P: -0.58683723
• Molar Refractivity: 62.8286 cm^3
• Polarizability: 24.522387 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.083

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%