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Cefazolin Impurity 1

CAT: 1299-RM-C062727-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C062727-04Size:100 mg
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CAS Number
2416213-67-5
Synonyms
(6R,7R) -3- (acetoxymethyl) -7- ((((6R,7R) -7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl) methyl) amino) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Formula
C18H20N4O8S2
Molecular Weight
484.5
Target Alternative Name
Cefazolin
Product Name Synonym
(6R,7R) -3- (acetoxymethyl) -7- ((((6R,7R) -7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl) methyl) amino) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical Information

Cefazolin Impurity 1
CAS Number2416213-67-5
PubChem CID163203309
IUPAC Name(6R,7R)-3-[[[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC18H20N4O8S2
Molecular Weight484.5
XLogP-7.3
Topological Polar Surface Area230
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity995
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NCC3=C(N4[C@@H]([C@@H](C4=O)N)SC3)C(=O)O)SC1)C(=O)O
InChI
InChI=1S/C18H20N4O8S2/c1-6(23)30-3-8-5-32-16-10(14(25)22(16)12(8)18(28)29)20-2-7-4-31-15-9(19)13(24)21(15)11(7)17(26)27/h9-10,15-16,20H,2-5,19H2,1H3,(H,26,27)(H,28,29)/t9-,10-,15-,16-/m1/s1
InChIKey
PEIGMHGLJQAJIH-DJUAPZDMSA-N
Chemical Structure
2D Structure
2D structure of Cefazolin Impurity 1
CAS: 2416213-67-5
CID: 163203309
Formula: C18H20N4O8S2
MW: 484.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.5
XLogP3-7.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass484.07225596
Monoisotopic Mass484.07225596
Topological Polar Surface Area230 Ų
Heavy Atom Count32
Formal Charge0
Complexity995
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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