ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

• ChemBase ID: 799691
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: c1cc2c(cc1Br)CCNC2C(=O)OCC
• Canonical SMILES: CCOC(=O)C1NCCc2c1ccc(c2)Br
• InChI: InChI=1S/C12H14BrNO2/c1-2-16-12(15)11-10-4-3-9(13)7-8(10)5-6-14-11/h3-4,7,11,14H,2,5-6H2,1H3
• InChIKey: YFUPIRKWBYJEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• Synonyms: Ethyl 6-bromo-1,2,3,4-tetrahydro-isoquinoline-1-carboxylate

Database IDs

• CAS Number: 1260644-50-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2582662
• LogD (pH = 7.4): 2.5280795
• Log P: 2.5328774
• Molar Refractivity: 65.586 cm^3
• Polarizability: 25.651953 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%