4-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-nitrobenzoic acid

• ChemBase ID: 49606
• Molecular Formular: C11H14N2O5
• Molecular Mass: 254.23926
• Monoisotopic Mass: 254.09027156
• SMILES: c1([N+](=O)[O-])c(NC(CO)(C)C)ccc(c1)C(=O)O
• Canonical SMILES: OCC(Nc1ccc(cc1[N+](=O)[O-])C(=O)O)(C)C
• InChI: InChI=1S/C11H14N2O5/c1-11(2,6-14)12-8-4-3-7(10(15)16)5-9(8)13(17)18/h3-5,12,14H,6H2,1-2H3,(H,15,16)
• InChIKey: OUWNOYCMJMLCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-nitrobenzoic acid
• Synonyms: 4-[(2-Hydroxy-1,1-dimethylethyl)amino]-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD13562571
• PubChem SID: 162054369
• PubChem CID: 53409946

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.349372
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5221597
• LogD (pH = 7.4): -1.2258636
• Log P: 1.7006407
• Molar Refractivity: 66.182 cm^3
• Polarizability: 23.780146 Å^3
• Polar Surface Area: 115.38 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false