tert-butyl 6-amino-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 797674
• Molecular Formular: C14H19FN2O2
• Molecular Mass: 266.3112632
• Monoisotopic Mass: 266.14305608
• SMILES: c1(cc2c(cc1N)CCN(C2)C(=O)OC(C)(C)C)F
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(c2)N)F)OC(C)(C)C
• InChI: InChI=1S/C14H19FN2O2/c1-14(2,3)19-13(18)17-5-4-9-7-12(16)11(15)6-10(9)8-17/h6-7H,4-5,8,16H2,1-3H3
• InChIKey: SKNYBTIRSWCZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-amino-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-amino-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: tert-Butyl 6-aMino-7-fluoro-3,4-dihydroisoquinoline-2(1H)-carboxylate

Database IDs

• CAS Number: 912846-68-5

CALCULATED PROPERTIES

• Acid pKa: 19.009388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1682274
• LogD (pH = 7.4): 2.1684494
• Log P: 2.1684523
• Molar Refractivity: 72.5275 cm^3
• Polarizability: 27.061783 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%