2-[(2,4-dinitrophenyl)amino]-4-methanesulfinylbutanoic acid

• ChemBase ID: 131394
• Molecular Formular: C11H13N3O7S
• Molecular Mass: 331.30182
• Monoisotopic Mass: 331.04742077
• SMILES: CS(=O)CCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CS(=O)CCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O7S/c1-22(21)5-4-9(11(15)16)12-8-3-2-7(13(17)18)6-10(8)14(19)20/h2-3,6,9,12H,4-5H2,1H3,(H,15,16)
• InChIKey: FTOHDWRUZIRPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dinitrophenyl)amino]-4-methanesulfinylbutanoic acid
• IUPAC Traditional name: 2-[(2,4-dinitrophenyl)amino]-4-methanesulfinylbutanoic acid
• Synonyms: N-(2,4-Dinitrophenyl)-DL-methionine sulfoxide; DNP-DL-methionine sulfoxide

Database IDs

• CAS Number: 1695-02-9
• EC Number: 216-910-8
• MDL Number: MFCD00047698
• PubChem SID: 162225672; 24893290
• PubChem CID: 102676

CALCULATED PROPERTIES

• Acid pKa: 2.5670009
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.536781
• LogD (pH = 7.4): -3.209766
• Log P: 0.2986903
• Molar Refractivity: 80.3251 cm^3
• Polarizability: 28.86011 Å^3
• Polar Surface Area: 158.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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