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Flomoxef Impurity 19

CAT: 1299-RM-F120619-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-F120619-02Size:25 mg
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CAS Number
72591-95-8
Synonyms
Benzhydryl (6R,7R) -7-amino-3- (chloromethyl) -7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Formula
C22H21ClN2O5
Molecular Weight
428.87
Target Alternative Name
Flomoxef
Product Name Synonym
Benzhydryl (6R,7R) -7-amino-3- (chloromethyl) -7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Chemical Information

Flomoxef Impurity 4
CAS Number72591-95-8
PubChem CID15600792
IUPAC Namebenzhydryl (6R,7R)-7-amino-3-(chloromethyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular FormulaC22H21ClN2O5
Molecular Weight428.9
XLogP1.6
Topological Polar Surface Area91.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity684
SMILES
CO[C@@]1([C@@H]2N(C1=O)C(=C(CO2)CCl)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)N
InChI
InChI=1S/C22H21ClN2O5/c1-28-22(24)20(27)25-17(16(12-23)13-29-21(22)25)19(26)30-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,18,21H,12-13,24H2,1H3/t21-,22+/m1/s1
InChIKey
ROPOSMFNRIYAPG-YADHBBJMSA-N
Chemical Structure
2D Structure
2D structure of Flomoxef Impurity 4
CAS: 72591-95-8
CID: 15600792
Formula: C22H21ClN2O5
MW: 428.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.9
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass428.1138995
Monoisotopic Mass428.1138995
Topological Polar Surface Area91.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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