2-amino-3,6-dibromobenzoic acid

• ChemBase ID: 275051
• Molecular Formular: C7H5Br2NO2
• Molecular Mass: 294.9281
• Monoisotopic Mass: 292.86870241
• SMILES: c1(c(c(ccc1Br)Br)N)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1N)C(=O)O)Br
• InChI: InChI=1S/C7H5Br2NO2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: SQZPTOHJOFPPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,6-dibromobenzoic acid
• IUPAC Traditional name: 2-amino-3,6-dibromobenzoic acid
• Synonyms: 2-amino-3,6-dibromobenzoic acid

Database IDs

• MDL Number: MFCD01851371
• PubChem SID: 164330961
• PubChem CID: 12667966

CALCULATED PROPERTIES

• Acid pKa: 3.7845242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2228892
• LogD (pH = 7.4): -0.30191147
• Log P: 2.989408
• Molar Refractivity: 53.2602 cm^3
• Polarizability: 19.926693 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.456

Product Information

• Purity: 95%