2-{2-[(tert-butoxy)carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid

• ChemBase ID: 813087
• Molecular Formular: C18H25NO6
• Molecular Mass: 351.3942
• Monoisotopic Mass: 351.16818753
• SMILES: c1(cc2c(cc1OC)CCN(C2CC(=O)O)C(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)CC(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H25NO6/c1-18(2,3)25-17(22)19-7-6-11-8-14(23-4)15(24-5)9-12(11)13(19)10-16(20)21/h8-9,13H,6-7,10H2,1-5H3,(H,20,21)
• InChIKey: FWZODGSEBDLSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(tert-butoxy)carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid
• IUPAC Traditional name: [2-(tert-butoxycarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• Synonyms: 1-CARBOXYMETHYL-6,7-DIMETHOXY-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 282524-92-9

CALCULATED PROPERTIES

• Acid pKa: 4.106279
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9063447
• LogD (pH = 7.4): -0.7808849
• Log P: 2.3140967
• Molar Refractivity: 90.9913 cm^3
• Polarizability: 35.52855 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%