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

• ChemBase ID: 133063
• Molecular Formular: C12H17ClN4O6
• Molecular Mass: 348.73958
• Monoisotopic Mass: 348.08366196
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCCCC(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)C(CCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N.Cl
• InChI: InChI=1S/C12H16N4O6.ClH/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22;/h4-5,7,9,14H,1-3,6,13H2,(H,17,18);1H
• InChIKey: VDVXDUOPLKVMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[(2,4-dinitrophenyl)amino]hexanoic acid hydrochloride
• IUPAC Traditional name: epsilon-dnp-lysine hydrochloride
• Synonyms: Nε-(2,4-Dinitrophenyl)-L-lysine hydrochloride; Nε-DNP-L-lysine hydrochloride; Nε-(2,4-Dinitrophenyl)-D-lysine hydrochloride; Nε-DNP-D-lysine hydrochloride

Database IDs

• CAS Number: 118896-99-4; 14401-10-6
• EC Number: 238-366-0
• MDL Number: MFCD00079111; MFCD00036383
• PubChem SID: 162227340; 24893228
• PubChem CID: 85738

CALCULATED PROPERTIES

• Acid pKa: 1.3107108
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.37176245
• LogD (pH = 7.4): -0.37475887
• Log P: -0.37178645
• Molar Refractivity: 78.7919 cm^3
• Polarizability: 28.499289 Å^3
• Polar Surface Area: 166.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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