2-[(tert-butoxy)carbonyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

• ChemBase ID: 810477
• Molecular Formular: C19H27NO6
• Molecular Mass: 365.42078
• Monoisotopic Mass: 365.18383759
• SMILES: c1(cc2c(cc1OCC)CCN(C2C(=O)O)C(=O)OC(C)(C)C)OCC
• Canonical SMILES: CCOc1cc2c(cc1OCC)CCN(C2C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H27NO6/c1-6-24-14-10-12-8-9-20(18(23)26-19(3,4)5)16(17(21)22)13(12)11-15(14)25-7-2/h10-11,16H,6-9H2,1-5H3,(H,21,22)
• InChIKey: SAPMPDOZKGZFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• Synonyms: 6,7-DIETHOXY-3,4-DIHYDRO-1H-ISOQUINOLINE-1,2-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 3.6266508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0732474
• LogD (pH = 7.4): -0.3906635
• Log P: 2.9428892
• Molar Refractivity: 95.8642 cm^3
• Polarizability: 37.35791 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%