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Cefazedone Impurity 1

CAT: 1299-RM-C050601-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C050601-01Size:10 mg
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CAS Number
70149-63-2
Synonyms
(6R,7R) -7- (2- (3,5-dichloro-4-oxopyridin-1 (4H) -yl) acetamido) -3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Formula
C15H13Cl2N3O5S
Molecular Weight
418.25
Target Alternative Name
Cefazedone
Product Name Synonym
(6R,7R) -7- (2- (3,5-dichloro-4-oxopyridin-1 (4H) -yl) acetamido) -3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical Information

Cefazedone Impurity 1
CAS Number70149-63-2
PubChem CID131883702
IUPAC Name(6R,7R)-7-[[2-(3,5-dichloro-4-oxo-1-pyridinyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC15H13Cl2N3O5S
Molecular Weight418.3
XLogP1.1
Topological Polar Surface Area132
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity800
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CN3C=C(C(=O)C(=C3)Cl)Cl)SC1)C(=O)O
InChI
InChI=1S/C15H13Cl2N3O5S/c1-6-5-26-14-10(13(23)20(14)11(6)15(24)25)18-9(21)4-19-2-7(16)12(22)8(17)3-19/h2-3,10,14H,4-5H2,1H3,(H,18,21)(H,24,25)/t10-,14-/m1/s1
InChIKey
HIOXARKGMQFYCS-QMTHXVAHSA-N
Chemical Structure
2D Structure
2D structure of Cefazedone Impurity 1
CAS: 70149-63-2
CID: 131883702
Formula: C15H13Cl2N3O5S
MW: 418.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.3
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass416.9952971
Monoisotopic Mass416.9952971
Topological Polar Surface Area132 Ų
Heavy Atom Count26
Formal Charge0
Complexity800
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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