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

• ChemBase ID: 268777
• Molecular Formular: C12H14BrNO4
• Molecular Mass: 316.14786
• Monoisotopic Mass: 315.01061993
• SMILES: c1(c(NC(=O)OC(C)(C)C)cc(cc1)Br)C(=O)O
• Canonical SMILES: O=C(Nc1cc(Br)ccc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H14BrNO4/c1-12(2,3)18-11(17)14-9-6-7(13)4-5-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: KGGVXTYYRWMJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-{[(tert-butoxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 4-bromo-2-[(tert-butoxycarbonyl)amino]benzoic acid
• Synonyms: 4-bromo-2-{[(tert-butoxy)carbonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD12874244
• PubChem SID: 164324687
• PubChem CID: 47003416

CALCULATED PROPERTIES

• Acid pKa: 3.172113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0070976
• LogD (pH = 7.4): -0.13967922
• Log P: 3.3105426
• Molar Refractivity: 71.2292 cm^3
• Polarizability: 26.727343 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 4.427

Product Information

• Purity: 95%