2-amino-4,6-dibromobenzoic acid

• ChemBase ID: 288105
• Molecular Formular: C7H5Br2NO2
• Molecular Mass: 294.9281
• Monoisotopic Mass: 292.86870241
• SMILES: Nc1c(C(=O)O)c(Br)cc(Br)c1
• Canonical SMILES: Brc1cc(N)c(c(c1)Br)C(=O)O
• InChI: InChI=1S/C7H5Br2NO2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,10H2,(H,11,12)
• InChIKey: YGDDOHCJERWFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-dibromobenzoic acid
• IUPAC Traditional name: 2-amino-4,6-dibromobenzoic acid
• Synonyms: 2-Amino-4,6-dibromobenzoic acid

Database IDs

• CAS Number: 81190-68-3
• MDL Number: MFCD12828239
• PubChem SID: 180673636
• PubChem CID: 12868557

CALCULATED PROPERTIES

• Acid pKa: 3.939968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.356817
• LogD (pH = 7.4): -0.23753555
• Log P: 2.989408
• Molar Refractivity: 53.2602 cm^3
• Polarizability: 19.922634 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%