4-[(2-methylpropyl)amino]-3-nitrobenzoic acid

• ChemBase ID: 49450
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCC(C)C)[O-]
• Canonical SMILES: CC(CNc1ccc(cc1[N+](=O)[O-])C(=O)O)C
• InChI: InChI=1S/C11H14N2O4/c1-7(2)6-12-9-4-3-8(11(14)15)5-10(9)13(16)17/h3-5,7,12H,6H2,1-2H3,(H,14,15)
• InChIKey: DJQWTRGDTHEWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpropyl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(2-methylpropyl)amino]-3-nitrobenzoic acid
• Synonyms: 4-(Isobutylamino)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD02112880
• PubChem SID: 162054213
• PubChem CID: 15994443

CALCULATED PROPERTIES

• Acid pKa: 4.3584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7678005
• LogD (pH = 7.4): 0.018176636
• Log P: 2.937894
• Molar Refractivity: 64.5769 cm^3
• Polarizability: 23.099852 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false