6-{[(tert-butoxy)carbonyl]amino}-2,3-difluorobenzoic acid

• ChemBase ID: 801680
• Molecular Formular: C12H13F2NO4
• Molecular Mass: 273.2327264
• Monoisotopic Mass: 273.08126434
• SMILES: c1(C(=O)O)c(c(ccc1NC(=O)OC(C)(C)C)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1C(=O)O)F)F)OC(C)(C)C
• InChI: InChI=1S/C12H13F2NO4/c1-12(2,3)19-11(18)15-7-5-4-6(13)9(14)8(7)10(16)17/h4-5H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: VQPYHIGDTIJEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(tert-butoxy)carbonyl]amino}-2,3-difluorobenzoic acid
• IUPAC Traditional name: 6-[(tert-butoxycarbonyl)amino]-2,3-difluorobenzoic acid
• Synonyms: 6-[(TERT-BUTOXYCARBONYL)AMINO]-2,3-DIFLUOROBENZOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.1030822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33010572
• LogD (pH = 7.4): -0.69492126
• Log P: 2.8271937
• Molar Refractivity: 64.0392 cm^3
• Polarizability: 23.381247 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%