2-amino-3,5-dinitrobenzoic acid

• ChemBase ID: 263658
• Molecular Formular: C7H5N3O6
• Molecular Mass: 227.1311
• Monoisotopic Mass: 227.0178349
• SMILES: c1([N+](=O)[O-])c(c(cc([N+](=O)[O-])c1)C(=O)O)N
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H5N3O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,8H2,(H,11,12)
• InChIKey: RLIOZFXFZKCBIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 2-amino-3,5-dinitrobenzoic acid
• Synonyms: 2-amino-3,5-dinitrobenzoic acid

Database IDs

• MDL Number: MFCD00157004
• PubChem SID: 164319568
• PubChem CID: 3143277

CALCULATED PROPERTIES

• Acid pKa: 3.7827275
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.26299155
• LogD (pH = 7.4): -1.2883574
• Log P: 1.9818711
• Molar Refractivity: 52.664 cm^3
• Polarizability: 17.94044 Å^3
• Polar Surface Area: 154.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%