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Cloxacillin sodium hydrate

CAT: 0926-AS59804-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0926-AS59804-01Size:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
7081-44-9
Synonyms
Sodium 6-[3- (2-chlorophenyl) -5-methyl-oxazol-4-yl]carbonylamino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate h ydrate
MDL Number
MFCD00150735
Smiles
CC1=C (C (=NO1) C2=CC=CC=C2Cl) C (=O) N[C@H]3[C@@H]4N (C3=O) [C@H] (C (S4) (C) C) C (=O) [O-].O.[Na+]
Molecular Formula
C19H18ClN3O5S•H2O•Na
Molecular Weight
476.89 g/mol
Controlled
No

Chemical Information

Tegopen

Cloxacillin sodium monohydrate is a hydrate and an organic sodium salt. It contains a cloxacillin sodium.

CAS Number7081-44-9
PubChem CID23675743
IUPAC Namesodium;(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate
Molecular FormulaC19H19ClN3NaO6S
Molecular Weight475.9
Topological Polar Surface Area142
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity728
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].O.[Na+]
InChI
InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1
InChIKey
KCUWTKOTPIUBRI-VICXVTCVSA-M
Chemical Structure
2D Structure
2D structure of Tegopen
CAS: 7081-44-9
CID: 23675743
Formula: C19H19ClN3NaO6S
MW: 475.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight475.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass475.0580785
Monoisotopic Mass475.0580785
Topological Polar Surface Area142 Ų
Heavy Atom Count31
Formal Charge0
Complexity728
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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