tert-butyl 6-acetyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 288447
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: O=C(c1cc2c(CN(C(=O)OC(C)(C)C)CC2)cc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)C(=O)C)OC(C)(C)C
• InChI: InChI=1S/C16H21NO3/c1-11(18)12-5-6-14-10-17(8-7-13(14)9-12)15(19)20-16(2,3)4/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: PIPWCIVAFZNMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-acetyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: 2-Boc-6-Acetyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 1008518-35-1
• MDL Number: MFCD12408122
• PubChem SID: 180673978
• PubChem CID: 59190846

CALCULATED PROPERTIES

• Acid pKa: 16.061424
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4123237
• LogD (pH = 7.4): 2.4123237
• Log P: 2.4123237
• Molar Refractivity: 78.0135 cm^3
• Polarizability: 29.961428 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%