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

• ChemBase ID: 102464
• Molecular Formular: C11H11N3O8
• Molecular Mass: 313.22034
• Monoisotopic Mass: 313.05461433
• SMILES: OC(=O)CCC(Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C11H11N3O8/c15-10(16)4-3-8(11(17)18)12-7-2-1-6(13(19)20)5-9(7)14(21)22/h1-2,5,8,12H,3-4H2,(H,15,16)(H,17,18)
• InChIKey: NZBKHTRVUNPZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dinitrophenyl)amino]pentanedioic acid
• IUPAC Traditional name: 2-[(2,4-dinitrophenyl)amino]pentanedioic acid
• Synonyms: N-(2,4-Dinitrophenyl)-DL-glutamic acid; DNP-DL-GLUTAMIC ACID; DNP-DL-glutamic acid

Database IDs

• CAS Number: 1655-48-7
• EC Number: 216-736-2
• MDL Number: MFCD00038104
• PubChem SID: 162088695
• PubChem CID: 96808

CALCULATED PROPERTIES

• Acid pKa: 2.4371037
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -3.5771856
• LogD (pH = 7.4): -5.305435
• Log P: 1.6695892
• Molar Refractivity: 72.2701 cm^3
• Polarizability: 25.893785 Å^3
• Polar Surface Area: 178.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3

DETAILS

MP Biomedicals - 02101789

Crystalline