6-bromo-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

• ChemBase ID: 799693
• Molecular Formular: C15H18BrNO4
• Molecular Mass: 356.21172
• Monoisotopic Mass: 355.04192006
• SMILES: c1cc2c(cc1Br)CCN(C2C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1N(CCc2c1ccc(c2)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H18BrNO4/c1-15(2,3)21-14(20)17-7-6-9-8-10(16)4-5-11(9)12(17)13(18)19/h4-5,8,12H,6-7H2,1-3H3,(H,18,19)
• InChIKey: QSMPYYITXKRKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• Synonyms: 2-Boc-6-bromo-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

Database IDs

• CAS Number: 1260638-11-6

CALCULATED PROPERTIES

• Acid pKa: 3.0811114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92525345
• LogD (pH = 7.4): -0.1507654
• Log P: 3.3133683
• Molar Refractivity: 81.0634 cm^3
• Polarizability: 31.491714 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%