1-benzylpiperidine-2-carboxylic acid hydrochloride

• ChemBase ID: 278623
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: N1(C(C(=O)O)CCCC1)Cc1ccccc1.Cl
• Canonical SMILES: OC(=O)C1CCCCN1Cc1ccccc1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c15-13(16)12-8-4-5-9-14(12)10-11-6-2-1-3-7-11;/h1-3,6-7,12H,4-5,8-10H2,(H,15,16);1H
• InChIKey: RYEOMZUWHICYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-benzylpiperidine-2-carboxylic acid hydrochloride
• Synonyms: 1-benzylpiperidine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD08543821
• PubChem SID: 164334533
• PubChem CID: 13090242

CALCULATED PROPERTIES

• Acid pKa: 1.8323696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27528724
• LogD (pH = 7.4): -0.27610293
• Log P: -0.27525887
• Molar Refractivity: 62.5726 cm^3
• Polarizability: 24.522383 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.79

Product Information

• Purity: 95%