6-bromo-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 67247
• Molecular Formular: C9H10BrN
• Molecular Mass: 212.0864
• Monoisotopic Mass: 210.99966133
• SMILES: C1NCCc2cc(ccc12)Br
• Canonical SMILES: Brc1ccc2c(c1)CCNC2
• InChI: InChI=1S/C9H10BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-2,5,11H,3-4,6H2
• InChIKey: URDGCPQHZSDBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-bromo-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6-Bromo-1,2,3,4-tetra hydro iso quinoline; 6-Bromo-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 226942-29-6; 215798-19-9
• MDL Number: MFCD07374370
• PubChem SID: 162032983
• PubChem CID: 15885183

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.781886
• LogD (pH = 7.4): 0.5115139
• Log P: 2.3402357
• Molar Refractivity: 50.2384 cm^3
• Polarizability: 19.293858 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%