5-bromo-2-(carbamoylamino)benzoic acid

• ChemBase ID: 275138
• Molecular Formular: C8H7BrN2O3
• Molecular Mass: 259.05678
• Monoisotopic Mass: 257.96400409
• SMILES: c1(c(NC(=O)N)ccc(c1)Br)C(=O)O
• Canonical SMILES: NC(=O)Nc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C8H7BrN2O3/c9-4-1-2-6(11-8(10)14)5(3-4)7(12)13/h1-3H,(H,12,13)(H3,10,11,14)
• InChIKey: GDBBPPGNIRGLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(carbamoylamino)benzoic acid
• IUPAC Traditional name: 5-bromo-2-(carbamoylamino)benzoic acid
• Synonyms: 5-bromo-2-(carbamoylamino)benzoic acid

Database IDs

• MDL Number: MFCD16666288
• PubChem SID: 164331048
• PubChem CID: 54593537

CALCULATED PROPERTIES

• Acid pKa: 3.3847454
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.14840782
• LogD (pH = 7.4): -1.4529752
• Log P: 1.9537462
• Molar Refractivity: 54.4767 cm^3
• Polarizability: 19.9293 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.562

Product Information

• Purity: 95%