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

• ChemBase ID: 266819
• Molecular Formular: C9H10BrN
• Molecular Mass: 212.0864
• Monoisotopic Mass: 210.99966133
• SMILES: c12c(Br)cccc1CNCC2
• Canonical SMILES: Brc1cccc2c1CCNC2
• InChI: InChI=1S/C9H10BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6H2
• InChIKey: IZCCDTQAIOPIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81237-69-6
• MDL Number: MFCD08544279
• PubChem SID: 164322729
• PubChem CID: 12823199

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: 68 - 70°C
• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%; 95+%; 98%