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Cefaclor Impurity 57

CAT: 1299-RM-C031257-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C031257-02Size:25 mg
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CAS Number
53994-83-5
Synonyms
4-nitrobenzyl (6R,7R) -7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Formula
C14H12ClN3O5S
Molecular Weight
369.78
Target Alternative Name
Cefaclor
Product Name Synonym
4-nitrobenzyl (6R,7R) -7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Chemical Information

p-Nitrobenzyl 7-amino-3-chloro-3-cephem-4-carboxylate
CAS Number53994-83-5
PubChem CID6452835
IUPAC Name(4-nitrophenyl)methyl (6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular FormulaC14H12ClN3O5S
Molecular Weight369.8
XLogP1.2
Topological Polar Surface Area144
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity600
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H12ClN3O5S/c15-9-6-24-13-10(16)12(19)17(13)11(9)14(20)23-5-7-1-3-8(4-2-7)18(21)22/h1-4,10,13H,5-6,16H2/t10-,13-/m1/s1
InChIKey
YLIOIMWNSIRKDG-ZWNOBZJWSA-N
Chemical Structure
2D Structure
2D structure of p-Nitrobenzyl 7-amino-3-chloro-3-cephem-4-carboxylate
CAS: 53994-83-5
CID: 6452835
Formula: C14H12ClN3O5S
MW: 369.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.8
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass369.0186194
Monoisotopic Mass369.0186194
Topological Polar Surface Area144 Ų
Heavy Atom Count24
Formal Charge0
Complexity600
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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