4-(methylamino)-3-nitrobenzoic acid

• ChemBase ID: 49207
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NC)[O-]
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
• InChIKey: KSMLIIWEQBYUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(methylamino)-3-nitrobenzoic acid
• Synonyms: 4-(Methylamino)-3-nitrobenzoic acid; NSC 138300

Database IDs

• CAS Number: 41263-74-5
• MDL Number: MFCD00464322
• PubChem SID: 162053970
• PubChem CID: 283475

CALCULATED PROPERTIES

• Acid pKa: 4.1797466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.35571748
• LogD (pH = 7.4): -1.3535435
• Log P: 1.693591
• Molar Refractivity: 49.8285 cm^3
• Polarizability: 17.640041 Å^3
• Polar Surface Area: 92.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: >300°C; 311 - 313°C
• Hydrophobicity(logP): 2.109

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%