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

• ChemBase ID: 102865
• Molecular Formular: C12H15N3O6
• Molecular Mass: 297.264
• Monoisotopic Mass: 297.09608522
• SMILES: OC(=O)CCCCCNc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17)
• InChIKey: ZYUWUKIAUDIXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2,4-dinitrophenyl)amino]hexanoic acid
• IUPAC Traditional name: dnp-cap
• Synonyms: N-(2,4-Dinitrophenyl)-ε-amino-n-caproic acid; DNP-ε-AMINO-n-CAPROIC ACID; N-(2,4-Dinitrophenyl)-ε-amino-n-caproic acid; DNP-ε-amino-n-caproic acid

Database IDs

• CAS Number: 10466-72-5
• MDL Number: MFCD00038470
• PubChem SID: 24894159; 162088774
• PubChem CID: 96812

CALCULATED PROPERTIES

• Acid pKa: 3.47674
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8547616
• LogD (pH = 7.4): -0.51341575
• Log P: 2.8687868
• Molar Refractivity: 75.6422 cm^3
• Polarizability: 26.973284 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 9
• 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

DETAILS

MP Biomedicals - 02104810

Crystalline
Hapten for measuring antibody concentrations and binding sites.