Benethamine penicillin

Base Information

• Chemical Name: Benethamine penicillin
• CAS No.: 751-84-8
• Molecular Formula: C31H35N3O4S
• Molecular Weight: 545.70 l
• European Community (EC) Number: 212-029-8
• UNII: O3S7RWT8R5
• DSSTox Substance ID: DTXSID10226072
• Wikidata: Q27123272
• NCI Thesaurus Code: C78799
• ChEMBL ID: CHEMBL2107679
• Mol file: 751-84-8.mol

Synonyms:benethamine penicillin;benethamine penicillin G

Chemical Property of Benethamine penicillin

Chemical Property:

• Vapor Pressure: 1.69E-18mmHg at 25°C
• Melting Point: 146-147°
• Refractive Index: 1.6320 (estimate)
• Boiling Point: 663.3°Cat760mmHg
• Flash Point: 355°C
• PSA: 127.53000
• Density: 1.42g/cm³
• LogP: 5.04880
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 545.23482778
• Heavy Atom Count: 39
• Complexity: 696

Purity/Quality:

99%min ^*data from raw suppliers

BENETHAMINE PENICILLIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CCNCC2=CC=CC=C2
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CCNCC2=CC=CC=C2