2-amino-4,5-dibromobenzoic acid

• ChemBase ID: 294181
• Molecular Formular: C7H5Br2NO2
• Molecular Mass: 294.9281
• Monoisotopic Mass: 292.86870241
• SMILES: O=C(O)c1cc(Br)c(Br)cc1N
• Canonical SMILES: OC(=O)c1cc(Br)c(cc1N)Br
• InChI: InChI=1S/C7H5Br2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)
• InChIKey: RJQGTUPMSDNELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dibromobenzoic acid
• IUPAC Traditional name: 2-amino-4,5-dibromobenzoic acid
• Synonyms: 2-Amino-4,5-dibromobenzoic acid

Database IDs

• CAS Number: 75057-62-4
• PubChem SID: 180679712
• PubChem CID: 4962176

CALCULATED PROPERTIES

• Acid pKa: 4.543385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9693784
• LogD (pH = 7.4): 0.20013754
• Log P: 2.989408
• Molar Refractivity: 53.2602 cm^3
• Polarizability: 19.924866 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%