tert-butyl 5-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 797763
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c1cc2c(c(c1)C=O)CCN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cccc2c1CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-8-7-13-11(9-16)5-4-6-12(13)10-17/h4-6,10H,7-9H2,1-3H3
• InChIKey: QWUSESRHYCFCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: tert-butyl 5-formyl-3,4- dihydroisoquinoline-2(1H)-carboxylate

Database IDs

• CAS Number: 441065-33-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5671785
• LogD (pH = 7.4): 2.5671785
• Log P: 2.5671785
• Molar Refractivity: 74.1947 cm^3
• Polarizability: 28.123388 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%