1-benzylpiperidine-2-carboxylic acid

• ChemBase ID: 69086
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(C(CCCC1)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCCCN1Cc1ccccc1
• InChI: InChI=1S/C13H17NO2/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)
• InChIKey: FEUCBQVXYVZGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21319-53-9
• MDL Number: MFCD00756921
• PubChem SID: 162034815
• PubChem CID: 2841641

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%