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

• ChemBase ID: 40851
• Molecular Formular: C13H17ClFNO2
• Molecular Mass: 273.7309832
• Monoisotopic Mass: 273.09318469
• SMILES: c1ccc(cc1F)CN1CCC(CC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1cccc(c1)F.Cl
• InChI: InChI=1S/C13H16FNO2.ClH/c14-12-3-1-2-10(8-12)9-15-6-4-11(5-7-15)13(16)17;/h1-3,8,11H,4-7,9H2,(H,16,17);1H
• InChIKey: WARIOFWBPVKCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 451485-55-5
• MDL Number: MFCD03425740
• PubChem SID: 162045614
• PubChem CID: 2783017

CALCULATED PROPERTIES

• Acid pKa: 3.7599547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60108995
• LogD (pH = 7.4): -0.6193164
• Log P: -0.5973586
• Molar Refractivity: 63.199 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: 220 - 223 °C; 220-223°C

Safety Information

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

Product Information

• Purity: >95%