3-nitro-4-[(propan-2-yl)amino]benzoic acid

• ChemBase ID: 49348
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1([N+](=O)[O-])c(NC(C)C)ccc(c1)C(=O)O
• Canonical SMILES: CC(Nc1ccc(cc1[N+](=O)[O-])C(=O)O)C
• InChI: InChI=1S/C10H12N2O4/c1-6(2)11-8-4-3-7(10(13)14)5-9(8)12(15)16/h3-6,11H,1-2H3,(H,13,14)
• InChIKey: NUPCSJZDHMGMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-[(propan-2-yl)amino]benzoic acid
• IUPAC Traditional name: 4-(isopropylamino)-3-nitrobenzoic acid
• Synonyms: 4-(Isopropylamino)-3-nitrobenzoic acid

Database IDs

• CAS Number: 284672-95-3
• MDL Number: MFCD08704414
• PubChem SID: 162054111
• PubChem CID: 11708383

CALCULATED PROPERTIES

• Acid pKa: 4.172849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1225555
• LogD (pH = 7.4): -0.58477145
• Log P: 2.466974
• Molar Refractivity: 58.9959 cm^3
• Polarizability: 21.2761 Å^3
• Polar Surface Area: 92.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%