4-(3-bromophenyl)-4-methylpiperidine hydrochloride

• ChemBase ID: 245996
• Molecular Formular: C12H17BrClN
• Molecular Mass: 290.62708
• Monoisotopic Mass: 289.02328923
• SMILES: C1(c2cc(Br)ccc2)(CCNCC1)C.Cl
• Canonical SMILES: Brc1cccc(c1)C1(C)CCNCC1.Cl
• InChI: InChI=1S/C12H16BrN.ClH/c1-12(5-7-14-8-6-12)10-3-2-4-11(13)9-10;/h2-4,9,14H,5-8H2,1H3;1H
• InChIKey: SZBSWFNULJRSRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-4-methylpiperidine hydrochloride
• IUPAC Traditional name: 4-(3-bromophenyl)-4-methylpiperidine hydrochloride
• Synonyms: 4-(3-bromophenyl)-4-methylpiperidine hydrochloride

Database IDs

• MDL Number: MFCD23144195
• PubChem SID: 164301906
• PubChem CID: 71757850

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.07294948
• LogD (pH = 7.4): 0.6135523
• Log P: 3.1471105
• Molar Refractivity: 63.5769 cm^3
• Polarizability: 24.781536 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 3.725

Product Information

• Purity: 95%