1-benzylpiperidine-4-carboxylic acid

• ChemBase ID: 64001
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(CCC(C(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO2/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
• InChIKey: ZMVSVQMWFTZSJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-benzylpiperidine-4-carboxylic acid
• Synonyms: 1-Benzylpiperidine-4-carboxylic acid; 1-Benzyl-piperidine-4-carboxylic acid

Database IDs

• CAS Number: 10315-07-8
• MDL Number: MFCD03371463
• PubChem SID: 162029740
• PubChem CID: 4714983

CALCULATED PROPERTIES

• Acid pKa: 4.1079736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75530416
• LogD (pH = 7.4): -0.7449934
• Log P: -0.7429576
• Molar Refractivity: 62.9826 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: 167-168°C
• Hydrophobicity(logP): -0.618

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 96%; 98%