4-bromopiperidine hydrobromide

• ChemBase ID: 69989
• Molecular Formular: C5H11Br2N
• Molecular Mass: 244.95554
• Monoisotopic Mass: 242.92582336
• SMILES: N1CCC(CC1)Br.Br
• Canonical SMILES: BrC1CCNCC1.Br
• InChI: InChI=1S/C5H10BrN.BrH/c6-5-1-3-7-4-2-5;/h5,7H,1-4H2;1H
• InChIKey: LVTIZXGNLIKUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopiperidine hydrobromide
• IUPAC Traditional name: 4-bromopiperidine hydrobromide
• Synonyms: 4-Bromopiperidine hydrobromide; 4-BromopiperidineHBr; 4-Bromopiperidine hydrobromide; 4-溴哌啶 氢溴酸盐

Database IDs

• CAS Number: 54288-70-9
• MDL Number: MFCD00191858
• PubChem SID: 24866426; 162035714
• PubChem CID: 2734676

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.4818745
• LogD (pH = 7.4): -1.2717384
• Log P: 0.66526824
• Molar Refractivity: 34.4522 cm^3
• Polarizability: 13.481014 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-202 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C5H10BrN · HBr

DETAILS

Sigma Aldrich - 422320

Packaging
1, 10 g in glass bottle