1-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15693
• Molecular Formular: C13H17ClFNO2
• Molecular Mass: 273.7309832
• Monoisotopic Mass: 273.09318469
• SMILES: Cl.c1(ccc(cc1)CN1CC(CCC1)C(=O)O)F
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccc(cc1)F.Cl
• InChI: InChI=1S/C13H16FNO2.ClH/c14-12-5-3-10(4-6-12)8-15-7-1-2-11(9-15)13(16)17;/h3-6,11H,1-2,7-9H2,(H,16,17);1H
• InChIKey: VXYQLDGUHLPUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-(4-Fluorobenzyl)piperidine-3-carboxylic acid hydrochloride; 1-[(4-fluorophenyl)methyl]piperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800730
• PubChem SID: 160979000
• PubChem CID: 45075010

CALCULATED PROPERTIES

• Acid pKa: 3.4115765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44310218
• LogD (pH = 7.4): -0.45659286
• Log P: -0.44156224
• Molar Refractivity: 63.045 cm^3
• Polarizability: 24.20472 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.226

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%