5-bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 275867
• Molecular Formular: C9H11BrClN
• Molecular Mass: 248.54734
• Monoisotopic Mass: 246.97633904
• SMILES: c12c(Br)cccc1CNCC2.Cl
• Canonical SMILES: Brc1cccc2c1CCNC2.Cl
• InChI: InChI=1S/C9H10BrN.ClH/c10-9-3-1-2-7-6-11-5-4-8(7)9;/h1-3,11H,4-6H2;1H
• InChIKey: SBMVDLGSHBOIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 5-bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 5-bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD05861550
• PubChem SID: 164331777
• PubChem CID: 45074003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.77574056
• LogD (pH = 7.4): 0.53515506
• Log P: 2.3402357
• Molar Refractivity: 50.2384 cm^3
• Polarizability: 19.295189 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%