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

• ChemBase ID: 51239
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1(c(NC(C)C)ccc([N+](=O)[O-])c1)C(=O)O
• Canonical SMILES: CC(Nc1ccc(cc1C(=O)O)[N+](=O)[O-])C
• InChI: InChI=1S/C10H12N2O4/c1-6(2)11-9-4-3-7(12(15)16)5-8(9)10(13)14/h3-6,11H,1-2H3,(H,13,14)
• InChIKey: LYWIDGKTVMVONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[(propan-2-yl)amino]benzoic acid
• IUPAC Traditional name: 2-(isopropylamino)-5-nitrobenzoic acid
• Synonyms: 2-(Isopropylamino)-5-nitrobenzenecarboxylic acid

Database IDs

• MDL Number: MFCD11131983
• PubChem SID: 162056002
• PubChem CID: 28400000

CALCULATED PROPERTIES

• Acid pKa: 4.176225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1256392
• LogD (pH = 7.4): -0.5825896
• Log P: 2.466974
• Molar Refractivity: 60.0001 cm^3
• Polarizability: 21.275303 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 230 °C; 229-230°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%