tert-butyl (3S)-3-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 811025
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c1cc2c(cc1)C[C@H](N(C2)C(=O)OC(C)(C)C)C=O
• Canonical SMILES: O=C[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17/h4-7,10,13H,8-9H2,1-3H3/t13-/m0/s1
• InChIKey: RQBSVZLMTABKNG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: (S)-3-FORMYL-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 145525-27-5

CALCULATED PROPERTIES

• Acid pKa: 16.476288
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3859994
• LogD (pH = 7.4): 2.3859994
• Log P: 2.3859994
• Molar Refractivity: 72.5152 cm^3
• Polarizability: 28.144407 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%