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Cefacetrile Sodium

CAT: 0572-TRC-C231505-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C231505-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
23239-41-0
Synonyms
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(cyanoacetyl)amino]-8-oxo-, monosodium salt, (6R,7R)- (9CI); 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(cyanoacetyl)amino]-8-oxo-, monosodium salt, (6R-trans)-; 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-(2-cyanoacetamido)-3-(hydroxymethyl)-8-oxo-, acetate (ester), monosodium salt (8CI); 7-Cyanoacetylaminocephalosporanic acid sodium salt; Ba 36278; CIBA 36278Ba; Cefacetrile sodium; Celospor; Celtol; Cephacetrile sodium; Cephacetrile-Na; Masticef; Sodium 3-(acetoxymethyl)-7-(2-cyanoacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate; Sodium 7-(2-cyanoacetamido)cephalosporanic acid; Sodium 7-cyanacetamidocephalosporanate; Sodium cefacetril; Sodium cefacetrile; Sodium cephacetrile; Vetimast
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
[Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C(=O)[O-]
Molecular Formula
C13 H12 N3 O6 S . Na
Molecular Weight
361.31
InChI
InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-1/t9-,12-;/m1./s1
Additionnal Information
IUPAC name: sodium;(6R,7R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Cephacetrile Sodium

Cefacetrile sodium is an organic molecular entity.

CAS Number23239-41-0
PubChem CID23668837
IUPAC Namesodium (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular FormulaC13H12N3NaO6S
Molecular Weight361.31
Topological Polar Surface Area165
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity670
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC#N)SC1)C(=O)[O-].[Na+]
InChI
InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-1/t9-,12-;/m1./s1
InChIKey
GXCRUTWHNMMJEK-WYUVZMMLSA-M
Chemical Structure
2D Structure
2D structure of Cephacetrile Sodium
CAS: 23239-41-0
CID: 23668837
Formula: C13H12N3NaO6S
MW: 361.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight361.31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass361.03445057
Monoisotopic Mass361.03445057
Topological Polar Surface Area165 Ų
Heavy Atom Count24
Formal Charge0
Complexity670
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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