2-[(4-methyl-2,6-dinitrophenyl)amino]propanoic acid

• ChemBase ID: 44665
• Molecular Formular: C10H11N3O6
• Molecular Mass: 269.21084
• Monoisotopic Mass: 269.06478509
• SMILES: c1c(cc(c(c1[N+](=O)[O-])NC(C)C(=O)O)[N+](=O)[O-])C
• Canonical SMILES: CC(C(=O)O)Nc1c(cc(cc1[N+](=O)[O-])C)[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O6/c1-5-3-7(12(16)17)9(8(4-5)13(18)19)11-6(2)10(14)15/h3-4,6,11H,1-2H3,(H,14,15)
• InChIKey: DVLHHRWRGJGLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-2,6-dinitrophenyl)amino]propanoic acid
• IUPAC Traditional name: 2-[(4-methyl-2,6-dinitrophenyl)amino]propanoic acid
• Synonyms: 2-(4-Methyl-2,6-dinitroanilino)propanoic acid

Database IDs

• MDL Number: MFCD05663836
• PubChem SID: 162049428
• PubChem CID: 2764588

CALCULATED PROPERTIES

• Acid pKa: 2.6595323
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.22407266
• LogD (pH = 7.4): -0.96835506
• Log P: 2.5361612
• Molar Refractivity: 66.5209 cm^3
• Polarizability: 23.286375 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%