1-(2-bromoethyl)-4-methylpiperidine hydrobromide

• ChemBase ID: 237234
• Molecular Formular: C8H17Br2N
• Molecular Mass: 287.03528
• Monoisotopic Mass: 284.97277355
• SMILES: N1(CCC(CC1)C)CCBr.Br
• Canonical SMILES: BrCCN1CCC(CC1)C.Br
• InChI: InChI=1S/C8H16BrN.BrH/c1-8-2-5-10(6-3-8)7-4-9;/h8H,2-7H2,1H3;1H
• InChIKey: KRHQPLXFNVFWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethyl)-4-methylpiperidine hydrobromide
• IUPAC Traditional name: 1-(2-bromoethyl)-4-methylpiperidine hydrobromide
• Synonyms: 1-(2-bromoethyl)-4-methylpiperidine hydrobromide

Database IDs

• MDL Number: MFCD22369914
• PubChem SID: 164293144
• PubChem CID: 71755893

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.35330573
• LogD (pH = 7.4): 1.4168491
• Log P: 2.1775398
• Molar Refractivity: 49.0055 cm^3
• Polarizability: 18.916456 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.462

Product Information

• Purity: 95%