2-tert-butyl 6-methyl 1,2,3,4-tetrahydroisoquinoline-2,6-dicarboxylate

• ChemBase ID: 806538
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1cc2c(cc1C(=O)OC)CCN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-8-7-11-9-12(14(18)20-4)5-6-13(11)10-17/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: PENHSKQWTCPDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl 6-methyl 1,2,3,4-tetrahydroisoquinoline-2,6-dicarboxylate
• IUPAC Traditional name: 2-tert-butyl 6-methyl 3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
• Synonyms: 2-TERT-BUTYL 6-METHYL 3,4-DIHYDROISOQUINOLINE-2,6(1H)-DICARBOXYLATE

Database IDs

• CAS Number: 170097-66-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.858153
• LogD (pH = 7.4): 2.858153
• Log P: 2.858153
• Molar Refractivity: 79.636 cm^3
• Polarizability: 30.662333 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%