N,N-Bis(2,4-dinitrophenyl)-L-histidine

Base Information

• Chemical Name: N,N-Bis(2,4-dinitrophenyl)-L-histidine
• CAS No.: 1655-66-9
• Molecular Formula: C18H13 N7 O10
• Molecular Weight: 487.3367
• European Community (EC) Number: 216-747-2
• DSSTox Substance ID: DTXSID30167958
• Nikkaji Number: J195.296J
• Wikidata: Q83037463
• Mol file: 1655-66-9.mol

Synonyms:N,N-Bis(2,4-dinitrophenyl)-L-histidine;1655-66-9;EINECS 216-747-2;(2S)-2-(N-(2,4-dinitrophenyl)-2,4-dinitroanilino)-3-(1H-imidazol-5-yl)propanoic acid;DTXSID30167958;C18H13N7O10;C18-H13-N7-O10

Chemical Property of N,N-Bis(2,4-dinitrophenyl)-L-histidine

Chemical Property:

• Vapor Pressure: 1.35E-30mmHg at 25°C
• Melting Point: 227 °C
• Boiling Point: 848.3°Cat760mmHg
• PKA: 2.53±0.13(Predicted)
• Flash Point: 466.8°C
• PSA: 252.50000
• Density: 1.73g/cm³
• LogP: 4.96930
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 487.07238964
• Heavy Atom Count: 35
• Complexity: 788

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N(C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(CC3=CN=CN3)C(=O)O
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N(C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])[C@@H](CC3=CN=CN3)C(=O)O