2-amino-5-[(2,4-dinitrophenyl)amino]pentanoic acid hydrochloride

• ChemBase ID: 131772
• Molecular Formular: C11H15ClN4O6
• Molecular Mass: 334.713
• Monoisotopic Mass: 334.0680119
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCCC(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)C(CCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N.Cl
• InChI: InChI=1S/C11H14N4O6.ClH/c12-8(11(16)17)2-1-5-13-9-4-3-7(14(18)19)6-10(9)15(20)21;/h3-4,6,8,13H,1-2,5,12H2,(H,16,17);1H
• InChIKey: VJBDFLCZEZSODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-[(2,4-dinitrophenyl)amino]pentanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-5-[(2,4-dinitrophenyl)amino]pentanoic acid hydrochloride
• Synonyms: Nδ-(2,4-Dinitrophenyl)-L-ornithine hydrochloride; Nδ-DNP-L-ornithine hydrochloride

Database IDs

• CAS Number: 64821-45-0
• MDL Number: MFCD00039053
• PubChem SID: 162226049; 24893358
• PubChem CID: 16219206

CALCULATED PROPERTIES

• Acid pKa: 1.0564958
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.8163408
• LogD (pH = 7.4): -0.8193571
• Log P: -0.8163424
• Molar Refractivity: 74.1909 cm^3
• Polarizability: 26.686304 Å^3
• Polar Surface Area: 166.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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