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

• ChemBase ID: 799703
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: c1(cc2c(cc1)CCN(C2)C)Br
• Canonical SMILES: CN1Cc2cc(Br)ccc2CC1
• InChI: InChI=1S/C10H12BrN/c1-12-5-4-8-2-3-10(11)6-9(8)7-12/h2-3,6H,4-5,7H2,1H3
• InChIKey: GVQLORUTWOXJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline
• Synonyms: 7-bromo-2-methyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 258515-54-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.51408595
• LogD (pH = 7.4): 1.0421536
• Log P: 2.7232838
• Molar Refractivity: 55.5331 cm^3
• Polarizability: 21.119171 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true