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

• ChemBase ID: 270861
• Molecular Formular: C9H10BrCl2N
• Molecular Mass: 282.9924
• Monoisotopic Mass: 280.93736669
• SMILES: c12c(cc(cc1CCCN2)Br)Cl.Cl
• Canonical SMILES: Brc1cc2CCCNc2c(c1)Cl.Cl
• InChI: InChI=1S/C9H9BrClN.ClH/c10-7-4-6-2-1-3-12-9(6)8(11)5-7;/h4-5,12H,1-3H2;1H
• InChIKey: UFQYGFXSOJZKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-chloro-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 6-bromo-8-chloro-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 6-bromo-8-chloro-1,2,3,4-tetrahydroquinoline hydrochloride

Database IDs

• MDL Number: MFCD17977013
• PubChem SID: 164326771
• PubChem CID: 50988445

CALCULATED PROPERTIES

• Acid pKa: 19.869856
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2972393
• LogD (pH = 7.4): 3.303202
• Log P: 3.3032784
• Molar Refractivity: 56.59 cm^3
• Polarizability: 20.899172 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 4.169

Product Information

• Purity: 95%