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

• ChemBase ID: 65011
• Molecular Formular: C9H11BrClN
• Molecular Mass: 248.54734
• Monoisotopic Mass: 246.97633904
• SMILES: c1cc(cc2c1CCNC2)Br.Cl
• Canonical SMILES: Brc1ccc2c(c1)CNCC2.Cl
• InChI: InChI=1S/C9H10BrN.ClH/c10-9-2-1-7-3-4-11-6-8(7)5-9;/h1-2,5,11H,3-4,6H2;1H
• InChIKey: GAQFCKRSCLDDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 7-bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 7-Bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• CAS Number: 220247-73-4
• MDL Number: MFCD03094742
• PubChem SID: 162030750
• PubChem CID: 45073969

CALCULATED PROPERTIES

• Molar Refractivity: 50.2384 cm^3
• Polarizability: 19.293755 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7735641
• LogD (pH = 7.4): 0.5432962
• Log P: 2.3402357

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%