6-bromo-8-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 247086
• Molecular Formular: C10H13BrClN
• Molecular Mass: 262.57392
• Monoisotopic Mass: 260.9919891
• SMILES: c12c(cc(cc1C)Br)CCNC2.Cl
• Canonical SMILES: Brc1cc2CCNCc2c(c1)C.Cl
• InChI: InChI=1S/C10H12BrN.ClH/c1-7-4-9(11)5-8-2-3-12-6-10(7)8;/h4-5,12H,2-3,6H2,1H3;1H
• InChIKey: FLQUMDZJVBCOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302996
• PubChem CID: 71758140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2783377
• LogD (pH = 7.4): 0.98472667
• Log P: 2.8536572
• Molar Refractivity: 55.2796 cm^3
• Polarizability: 21.04648 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 2.957

Product Information

• Purity: 95%