2-{[(tert-butoxy)carbonyl]amino}-5-(trifluoromethoxy)benzoic acid

• ChemBase ID: 100909
• Molecular Formular: C13H14F3NO5
• Molecular Mass: 321.2491696
• Monoisotopic Mass: 321.08240721
• SMILES: O(c1cc(c(cc1)NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1C(=O)O)OC(F)(F)F
• InChI: InChI=1S/C13H14F3NO5/c1-12(2,3)22-11(20)17-9-5-4-7(21-13(14,15)16)6-8(9)10(18)19/h4-6H,1-3H3,(H,17,20)(H,18,19)
• InChIKey: CGTVYIKYCQGZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-5-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-5-(trifluoromethoxy)benzoic acid
• Synonyms: 2-(tert-Butoxycarbonylamino)-5-(trifluoromethoxy)benzoic acid; tert-Butyl N-[2-carboxy-4-(trifluoromethoxy)phenyl]carbamate; 2-[(TERT-BUTOXYCARBONYL)AMINO]-5-(TRIFLUOROMETHOXY)BENZOIC ACID

Database IDs

• CAS Number: 220107-35-7
• MDL Number: MFCD01862097
• PubChem SID: 162087545
• PubChem CID: 2773441

CALCULATED PROPERTIES

• Acid pKa: 2.9272187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4444739
• LogD (pH = 7.4): 0.49028122
• Log P: 3.9729013
• Molar Refractivity: 66.6767 cm^3
• Polarizability: 25.910408 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%