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

• ChemBase ID: 131060
• Molecular Formular: C18H18N6O10
• Molecular Mass: 478.36972
• Monoisotopic Mass: 478.10844081
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C18H18N6O10/c25-18(26)15(20-14-7-5-12(22(29)30)10-17(14)24(33)34)3-1-2-8-19-13-6-4-11(21(27)28)9-16(13)23(31)32/h4-7,9-10,15,19-20H,1-3,8H2,(H,25,26)
• InChIKey: XFVSVNWYIWINEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis[(2,4-dinitrophenyl)amino]hexanoic acid
• IUPAC Traditional name: 2,6-bis[(2,4-dinitrophenyl)amino]hexanoic acid
• Synonyms: N,N′-Di(2,4-dinitrophenyl)-L-lysine

Database IDs

• CAS Number: 1655-49-8
• EC Number: 216-737-8
• PubChem SID: 162225338
• PubChem CID: 259602

CALCULATED PROPERTIES

• Acid pKa: 2.5617335
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 1.6526271
• LogD (pH = 7.4): 0.98358774
• Log P: 4.4922905
• Molar Refractivity: 119.7743 cm^3
• Polarizability: 41.681446 Å^3
• Polar Surface Area: 244.64 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3