Desacetylcephapirin

Base Information

• Chemical Name: Desacetylcephapirin
• CAS No.: 38115-21-8
• Molecular Formula: C15H15 N3 O5 S2
• Molecular Weight: 381.43
• UNII: XX90DN99PA
• DSSTox Substance ID: DTXSID00959064
• Nikkaji Number: J428.375I
• Wikidata: Q27294040
• Pharos Ligand ID: 44XNVCF9PTBL
• ChEMBL ID: CHEMBL4466188
• Mol file: 38115-21-8.mol

Synonyms:3-(hydroxymethyl)-8-oxo-7-((2-(4-pyridylthio)acetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-carboxylic acid;deacetylcephapirin;desacetyl cephapirin;desacetylcephapirin

Chemical Property of Desacetylcephapirin

Chemical Property:

• Vapor Pressure: 6.31E-29mmHg at 25°C
• Boiling Point: 826.4°Cat760mmHg
• PKA: 2.76±0.50(Predicted)
• Flash Point: 453.6°C
• PSA: 170.43000
• Density: 1.64g/cm³
• LogP: 0.23340
• XLogP3: -1.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 381.04531293
• Heavy Atom Count: 25
• Complexity: 606

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

Useful:

• Canonical SMILES: C1C(=C(N2C(S1)C(C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)O)CO
• Isomeric SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)O)CO

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