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

• ChemBase ID: 102573
• Molecular Formular: C12H17ClN4O6
• Molecular Mass: 348.73958
• Monoisotopic Mass: 348.08366196
• SMILES: Cl.N[C@@H](CCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)[C@H](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/t9-;/m0./s1
• InChIKey: VDVXDUOPLKVMMM-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-[(2,4-dinitrophenyl)amino]hexanoic acid hydrochloride
• IUPAC Traditional name: dnp-lys hydrochloride
• Synonyms: Nε-(2,4-Dinitrophenyl)-L-lysine hydrochloride; epsilon-DNP-L-LYSINE HYDROCHLORIDE; EPSILON-DINITROPHENYLLYSINE HCl

Database IDs

• CAS Number: 14401-10-6; 14455-27-7
• EC Number: 238-366-0
• PubChem SID: 162089947
• PubChem CID: 22872935

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

• Storage Condition: 0°C, Desiccate

DETAILS

MP Biomedicals - 05210735

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102216

Crystalline
Hydrochloride