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

• ChemBase ID: 133918
• Molecular Formular: C9H9N3O6
• Molecular Mass: 255.18426
• Monoisotopic Mass: 255.04913502
• SMILES: CN(CC(=O)O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)CN(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C9H9N3O6/c1-10(5-9(13)14)7-3-2-6(11(15)16)4-8(7)12(17)18/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: SDUKWLYCRWBFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dinitrophenyl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(2,4-dinitrophenyl)(methyl)amino]acetic acid
• Synonyms: N-(2,4-Dinitrophenyl)-sarcosine; DNP-sarcosine

Database IDs

• CAS Number: 3129-54-2
• MDL Number: MFCD00057600
• PubChem SID: 162228195; 24893500
• PubChem CID: 262554

CALCULATED PROPERTIES

• Acid pKa: 2.515741
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4365762
• LogD (pH = 7.4): -2.0714571
• Log P: 1.4392414
• Molar Refractivity: 61.2206 cm^3
• Polarizability: 21.549845 Å^3
• Polar Surface Area: 132.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C