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

• ChemBase ID: 810478
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: c1(cc2c(cc1OC)CC(N(C2)C(=O)OC(C)(C)C)C(=O)O)OC
• Canonical SMILES: COc1cc2CC(C(=O)O)N(Cc2cc1OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO6/c1-17(2,3)24-16(21)18-9-11-8-14(23-5)13(22-4)7-10(11)6-12(18)15(19)20/h7-8,12H,6,9H2,1-5H3,(H,19,20)
• InChIKey: MIOJLRHSUVTZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 317806-26-1

CALCULATED PROPERTIES

• Acid pKa: 3.5927596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3269319
• LogD (pH = 7.4): -1.1162791
• Log P: 2.2292733
• Molar Refractivity: 86.367 cm^3
• Polarizability: 33.699425 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%