tert-butyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 287814
• Molecular Formular: C14H18BrNO2
• Molecular Mass: 312.20222
• Monoisotopic Mass: 311.05209082
• SMILES: CC(C)(C)OC(=O)N1CCc2c(C1)cc(Br)cc2
• Canonical SMILES: Brc1ccc2c(c1)CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3
• InChIKey: PWPKRLMPHNRWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 7-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: tert-Butyl 7-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate

Database IDs

• CAS Number: 258515-65-0
• MDL Number: MFCD08752229
• PubChem SID: 180673345
• PubChem CID: 15885175

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: 29.002705 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%