tert-butyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 68365
• Molecular Formular: C14H18BrNO2
• Molecular Mass: 312.20222
• Monoisotopic Mass: 311.05209082
• SMILES: C1N(CCc2c(cccc12)Br)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Br)OC(C)(C)C
• InChI: InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-7-11-10(9-16)5-4-6-12(11)15/h4-6H,7-9H2,1-3H3
• InChIKey: YSAAGRAKROVFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: tert-Butyl 5-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate

Database IDs

• CAS Number: 215184-78-4
• MDL Number: MFCD08752227
• PubChem SID: 162034096
• PubChem CID: 18315369

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6234288
• LogD (pH = 7.4): 3.6234288
• Log P: 3.6234288
• Molar Refractivity: 75.2335 cm^3
• Polarizability: 29.003426 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%