Aba-nat

Base Information

• Chemical Name: Aba-nat
• CAS No.: 39927-13-4
• Molecular Formula: C17H18AsN3O7
• Molecular Weight: 451.2623
• DSSTox Substance ID: DTXSID001252020
• Wikidata: Q27124183
• Metabolomics Workbench ID: 58730
• Mol file: 39927-13-4.mol

Synonyms:ABA-NAT;azobenzenearsonate-N-acetyl-L-tyrosine

Chemical Property of Aba-nat

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 168.88000
• Density: g/cm³
• LogP: 0.89130
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 451.036069
• Heavy Atom Count: 28
• Complexity: 630

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC(CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[As](=O)(O)O)C(=O)O
• Isomeric SMILES: CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[As](=O)(O)O)C(=O)O