2-{[(tert-butoxy)carbonyl]amino}-3,5-dichlorobenzoic acid

• ChemBase ID: 795742
• Molecular Formular: C12H13Cl2NO4
• Molecular Mass: 306.14192
• Monoisotopic Mass: 305.02216326
• SMILES: c1(C(=O)O)c(c(cc(c1)Cl)Cl)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1c(Cl)cc(cc1C(=O)O)Cl
• InChI: InChI=1S/C12H13Cl2NO4/c1-12(2,3)19-11(18)15-9-7(10(16)17)4-6(13)5-8(9)14/h4-5H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: BGXDBARGFUXUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3,5-dichlorobenzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3,5-dichlorobenzoic acid
• Synonyms: 2-Boc-AMino-3,5-dichlorobenzoic acid

Database IDs

• CAS Number: 669713-58-0

CALCULATED PROPERTIES

• Acid pKa: 2.8552337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1573646
• LogD (pH = 7.4): 0.2604178
• Log P: 3.7498791
• Molar Refractivity: 73.216 cm^3
• Polarizability: 27.697292 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%