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

• ChemBase ID: 257995
• Molecular Formular: C13H17ClFNO2
• Molecular Mass: 273.7309832
• Monoisotopic Mass: 273.09318469
• SMILES: C1(C(=O)O)CN(Cc2cc(F)ccc2)CCC1.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1cccc(c1)F.Cl
• InChI: InChI=1S/C13H16FNO2.ClH/c14-12-5-1-3-10(7-12)8-15-6-2-4-11(9-15)13(16)17;/h1,3,5,7,11H,2,4,6,8-9H2,(H,16,17);1H
• InChIKey: HASLSBAYLAWQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505590
• PubChem SID: 164313905
• PubChem CID: 42935485

CALCULATED PROPERTIES

• Acid pKa: 3.41191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44290546
• LogD (pH = 7.4): -0.4571292
• Log P: -0.44138512
• Molar Refractivity: 63.045 cm^3
• Polarizability: 24.204704 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.226

Product Information

• Purity: 95%