4-(4-bromobenzoyl)piperidine hydrochloride

• ChemBase ID: 70415
• Molecular Formular: C12H15BrClNO
• Molecular Mass: 304.6106
• Monoisotopic Mass: 303.00255379
• SMILES: N1CCC(CC1)C(=O)c1ccc(cc1)Br.Cl
• Canonical SMILES: O=C(c1ccc(cc1)Br)C1CCNCC1.Cl
• InChI: InChI=1S/C12H14BrNO.ClH/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;/h1-4,10,14H,5-8H2;1H
• InChIKey: QNFPAHLLTDNUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromobenzoyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-bromobenzoyl)piperidine hydrochloride
• Synonyms: 4-(4-Bromobenzoyl)piperidine hydrochloride; 4-(4-BROMO-BENZOYL)-PIPERIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 64671-00-7
• MDL Number: MFCD06804519
• PubChem SID: 162036134
• PubChem CID: 13180301

CALCULATED PROPERTIES

• Acid pKa: 16.556704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.81883395
• LogD (pH = 7.4): -0.16405375
• Log P: 2.4032238
• Molar Refractivity: 64.5152 cm^3
• Polarizability: 24.962875 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%