4-(4-bromobutyl)piperidine hydrobromide

• ChemBase ID: 813327
• Molecular Formular: C9H19Br2N
• Molecular Mass: 301.06186
• Monoisotopic Mass: 298.98842361
• SMILES: Br.C1(CCNCC1)CCCCBr
• Canonical SMILES: BrCCCCC1CCNCC1.Br
• InChI: InChI=1S/C9H18BrN.BrH/c10-6-2-1-3-9-4-7-11-8-5-9;/h9,11H,1-8H2;1H
• InChIKey: DYXGTWSTSVSBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromobutyl)piperidine hydrobromide
• IUPAC Traditional name: 4-(4-bromobutyl)piperidine hydrobromide
• Synonyms: 4-(4-BROMO-BUTYL)-PIPERIDINE HYDROBROMIDE

Database IDs

• CAS Number: 1049728-90-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.84996724
• LogD (pH = 7.4): -0.39365122
• Log P: 2.3816214
• Molar Refractivity: 53.1502 cm^3
• Polarizability: 20.737768 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%