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

• ChemBase ID: 38778
• Molecular Formular: C12H14BrNO4
• Molecular Mass: 316.14786
• Monoisotopic Mass: 315.01061993
• SMILES: c1(cc(ccc1NC(=O)OC(C)(C)C)Br)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C12H14BrNO4/c1-12(2,3)18-11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: XRMSYCMCKRUWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-{[(tert-butoxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 5-bromo-2-[(tert-butoxycarbonyl)amino]benzoic acid
• Synonyms: N-Boc-5-Bromoanthranilic acid; Boc-2-amino-5-bromobenzoic acid; 5-Bromo-2-[(tert-butoxycarbonyl)amino]benzoic acid; 2-Amino-5-bromobenzoic acid, N-BOC protected

Database IDs

• CAS Number: 306937-20-2
• MDL Number: MFCD01619006
• PubChem SID: 161002085
• PubChem CID: 723356

CALCULATED PROPERTIES

• Acid pKa: 3.0573277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90048707
• LogD (pH = 7.4): -0.15683694
• Log P: 3.3105426
• Molar Refractivity: 71.2292 cm^3
• Polarizability: 26.727299 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-183°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%