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

• ChemBase ID: 275321
• Molecular Formular: C9H10BrN
• Molecular Mass: 212.0864
• Monoisotopic Mass: 210.99966133
• SMILES: c12c(Br)cccc1CCNC2
• Canonical SMILES: Brc1cccc2c1CNCC2
• InChI: InChI=1S/C9H10BrN/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3,11H,4-6H2
• InChIKey: KHWGHUZYXQPIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 8-bromo-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 8-bromo-1,2,3,4-tetrahydroisoquinoline; 8-BROMO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE

Database IDs

• CAS Number: 75416-51-2
• MDL Number: MFCD10001500
• PubChem SID: 164331231
• PubChem CID: 12630420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3105079
• LogD (pH = 7.4): 1.4097762
• Log P: 2.3402357
• Molar Refractivity: 50.2384 cm^3
• Polarizability: 19.2947 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%; 98%