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Cefazolin EP Impurity D Sodium Salt

CAT: 1596-AR-C01717-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C01717-01Size:10 Units
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CAS Number
27164-45-0
Synonyms
(6R,7R) -7- (2- (1H-tetrazol-1-yl) acetamido) -3- (acetoxymethyl) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid sodium salt
Molecular Formula
C13H13N6O6S. Na
Molecular Weight
381.35 22.99
API Name
Cefazolin

Chemical Information

Sodium (6R-trans)-3-(acetoxymethyl)-8-oxo-7-(1H-tetrazol-1-ylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS Number27164-45-0
PubChem CID23673267
IUPAC Namesodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular FormulaC13H13N6NaO6S
Molecular Weight404.34
Topological Polar Surface Area185
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity690
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CN3C=NN=N3)SC1)C(=O)[O-].[Na+]
InChI
InChI=1S/C13H14N6O6S.Na/c1-6(20)25-3-7-4-26-12-9(11(22)19(12)10(7)13(23)24)15-8(21)2-18-5-14-16-17-18;/h5,9,12H,2-4H2,1H3,(H,15,21)(H,23,24);/q;+1/p-1/t9-,12-;/m1./s1
InChIKey
AEUAWKRFSWQUSM-WYUVZMMLSA-M
Chemical Structure
2D Structure
2D structure of Sodium (6R-trans)-3-(acetoxymethyl)-8-oxo-7-(1H-tetrazol-1-ylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS: 27164-45-0
CID: 23673267
Formula: C13H13N6NaO6S
MW: 404.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass404.05149761
Monoisotopic Mass404.05149761
Topological Polar Surface Area185 Ų
Heavy Atom Count27
Formal Charge0
Complexity690
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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