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

• ChemBase ID: 245956
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: c12c(C(NCC2)C)cccc1Br
• Canonical SMILES: CC1NCCc2c1cccc2Br
• InChI: InChI=1S/C10H12BrN/c1-7-8-3-2-4-10(11)9(8)5-6-12-7/h2-4,7,12H,5-6H2,1H3
• InChIKey: VPKHWEFDYAMWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18306483
• PubChem SID: 164301866
• PubChem CID: 59662594

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.379251
• LogD (pH = 7.4): 0.8704254
• Log P: 2.756811
• Molar Refractivity: 54.6572 cm^3
• Polarizability: 21.120264 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.977

Product Information

• Purity: 95%