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

• ChemBase ID: 800829
• Molecular Formular: C14H19FN2O2
• Molecular Mass: 266.3112632
• Monoisotopic Mass: 266.14305608
• SMILES: c1(cc2c(cc1)C(CCN2C(=O)OC(C)(C)C)N)F
• Canonical SMILES: NC1CCN(c2c1ccc(c2)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19FN2O2/c1-14(2,3)19-13(18)17-7-6-11(16)10-5-4-9(15)8-12(10)17/h4-5,8,11H,6-7,16H2,1-3H3
• InChIKey: QESNUEHFAWCRMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-7-fluoro-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: tert-butyl 4-amino-7-fluoro-3,4-dihydroquinoline-1(2H)-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9652956
• LogD (pH = 7.4): 0.2708168
• Log P: 1.9649453
• Molar Refractivity: 70.7225 cm^3
• Polarizability: 27.419712 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%