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

• ChemBase ID: 102664
• Molecular Formular: C11H13N3O6
• Molecular Mass: 283.23742
• Monoisotopic Mass: 283.08043515
• SMILES: CCCC(Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Canonical SMILES: CCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O6/c1-2-3-9(11(15)16)12-8-5-4-7(13(17)18)6-10(8)14(19)20/h4-6,9,12H,2-3H2,1H3,(H,15,16)
• InChIKey: WSJNAXWRYWZIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dinitrophenyl)amino]pentanoic acid
• IUPAC Traditional name: 2-[(2,4-dinitrophenyl)amino]pentanoic acid
• Synonyms: N-(2,4-Dinitrophenyl)-DL-norvaline; DNP-DL-NORVALINE; DNP-DL-norvaline

Database IDs

• CAS Number: 31356-37-3
• MDL Number: MFCD00049235
• PubChem SID: 162088765; 24893313
• PubChem CID: 262561

CALCULATED PROPERTIES

• Acid pKa: 2.7352724
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.29324564
• LogD (pH = 7.4): -0.5089991
• Log P: 2.989831
• Molar Refractivity: 70.6047 cm^3
• Polarizability: 25.161041 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C11H13N3O6

DETAILS

MP Biomedicals - 02102498

Crystalline