4-(tert-butylamino)-3-nitrobenzoic acid

• ChemBase ID: 49399
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1([N+](=O)[O-])c(NC(C)(C)C)ccc(c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NC(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H14N2O4/c1-11(2,3)12-8-5-4-7(10(14)15)6-9(8)13(16)17/h4-6,12H,1-3H3,(H,14,15)
• InChIKey: ROOAGYYJHLOOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butylamino)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(tert-butylamino)-3-nitrobenzoic acid
• Synonyms: 4-(tert-Butylamino)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD09031717
• PubChem SID: 162054162
• PubChem CID: 11715651

CALCULATED PROPERTIES

• Acid pKa: 4.3526206
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5720884
• LogD (pH = 7.4): -0.17651561
• Log P: 2.7475507
• Molar Refractivity: 64.6383 cm^3
• Polarizability: 23.09964 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false