4-(2,5-difluorobenzoyl)piperidine hydrochloride

• ChemBase ID: 167399
• Molecular Formular: C12H14ClF2NO
• Molecular Mass: 261.6954664
• Monoisotopic Mass: 261.07319819
• SMILES: C1NCCC(C1)C(=O)c1c(ccc(c1)F)F.Cl
• Canonical SMILES: O=C(c1cc(F)ccc1F)C1CCNCC1.Cl
• InChI: InChI=1S/C12H13F2NO.ClH/c13-9-1-2-11(14)10(7-9)12(16)8-3-5-15-6-4-8;/h1-2,7-8,15H,3-6H2;1H
• InChIKey: UQUNDUKIDIEVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-difluorobenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(2,5-difluorobenzoyl)piperidine hydrochloride
• Synonyms: 4-[(2,5-difluorophenyl)carbonyl]piperidine hydrochloride; (2,4-Difluorophenyl)-4-piperidinyl-methanone Hydrochloride; 4-(2,4-Difluorobenzoyl)piperidine Hydrochloride

Database IDs

• CAS Number: 106266-04-0
• MDL Number: MFCD11812209
• PubChem SID: 162261532
• PubChem CID: 42943778

CALCULATED PROPERTIES

• Acid pKa: 15.53245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3021827
• LogD (pH = 7.4): -0.64740145
• Log P: 1.9198751
• Molar Refractivity: 57.3252 cm^3
• Polarizability: 21.609001 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 203-206°C (dec.); 208 - 210°C
• Hydrophobicity(logP): 1.131

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - D445705

Risperidone intermediate.