benzhydryl (6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

Base Information

• Chemical Name: benzhydryl (6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• CAS No.: 79349-67-0
• Molecular Formula: C22H20N2O3S^.HCl
• Molecular Weight: 428.93
• DSSTox Substance ID: DTXSID60595346
• Mol file: 79349-67-0.mol

Synonyms:benzhydryl (6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride;79349-67-0;SCHEMBL1405819;DTXSID60595346;AKOS022175291;Diphenylmethyl (6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate--hydrogen chloride (1/1)

Chemical Property of benzhydryl (6S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

Chemical Property:

• Melting Point: 49-52 °C
• Boiling Point: 140 °C15 mm Hg(lit.)
• Flash Point: >230 °F
• PSA: 97.93000
• Density: 1.214 g/mL at 25 °C(lit.)
• LogP: 3.63990
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 428.0961414
• Heavy Atom Count: 29
• Complexity: 647

Purity/Quality:

99% ^*data from raw suppliers

(6R,7R)-7-Amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicAcidDiphenylmethylEsterHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CC1=C(N2C(C(C2=O)N)SC1)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4.Cl
• Isomeric SMILES: C=CC1=C(N2[C@H](C(C2=O)N)SC1)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4.Cl