2-(methylamino)-5-nitrobenzoic acid

• ChemBase ID: 235837
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: [N+](=O)(c1cc(C(=O)O)c(cc1)NC)[O-]
• Canonical SMILES: CNc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O4/c1-9-7-3-2-5(10(13)14)4-6(7)8(11)12/h2-4,9H,1H3,(H,11,12)
• InChIKey: FAVDVRYGVZMEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-5-nitrobenzoic acid
• IUPAC Traditional name: 2-(methylamino)-5-nitrobenzoic acid
• Synonyms: 2-(methylamino)-5-nitrobenzoic acid

Database IDs

• CAS Number: 3484-33-1
• MDL Number: MFCD00956206
• PubChem SID: 164291747
• PubChem CID: 643299

CALCULATED PROPERTIES

• Acid pKa: 4.2083454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38275424
• LogD (pH = 7.4): -1.3342026
• Log P: 1.693591
• Molar Refractivity: 50.8327 cm^3
• Polarizability: 17.639261 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%