8-bromo-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 266642
• Molecular Formular: C9H11BrClN
• Molecular Mass: 248.54734
• Monoisotopic Mass: 246.97633904
• SMILES: c12NCCCc2cccc1Br.Cl
• Canonical SMILES: Brc1cccc2c1NCCC2.Cl
• InChI: InChI=1S/C9H10BrN.ClH/c10-8-5-1-3-7-4-2-6-11-9(7)8;/h1,3,5,11H,2,4,6H2;1H
• InChIKey: NXVLPILGGVHSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 8-bromo-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 8-bromo-1,2,3,4-tetrahydroquinoline hydrochloride

Database IDs

• MDL Number: MFCD15209713
• PubChem SID: 164322552
• PubChem CID: 47002766

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.68428
• LogD (pH = 7.4): 2.6990423
• Log P: 2.6992338
• Molar Refractivity: 51.7852 cm^3
• Polarizability: 18.94194 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.35

Product Information

• Purity: 95%