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

• ChemBase ID: 800280
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: c1cc2c(c(c1)Br)CC(NC2)C(=O)OC
• Canonical SMILES: COC(=O)C1NCc2c(C1)c(Br)ccc2
• InChI: InChI=1S/C11H12BrNO2/c1-15-11(14)10-5-8-7(6-13-10)3-2-4-9(8)12/h2-4,10,13H,5-6H2,1H3
• InChIKey: FCAFKZZXSROWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• Synonyms: 5-Bromo-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid methyl ester

Database IDs

• CAS Number: 1219170-24-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9234853
• LogD (pH = 7.4): 2.1717756
• Log P: 2.1760695
• Molar Refractivity: 60.8374 cm^3
• Polarizability: 23.906109 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%