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

• ChemBase ID: 806818
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: c1cc2c(cc1Br)CC(NC2)C
• Canonical SMILES: CC1Cc2cc(Br)ccc2CN1
• InChI: InChI=1S/C10H12BrN/c1-7-4-9-5-10(11)3-2-8(9)6-12-7/h2-3,5,7,12H,4,6H2,1H3
• InChIKey: RMWFLRDIGQIIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6-BROMO-3-METHYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.38448304
• LogD (pH = 7.4): 0.84711456
• Log P: 2.756811
• Molar Refractivity: 54.6572 cm^3
• Polarizability: 21.119152 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%