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Dicloxacillin Sodium Monohydrate

CAT: 1596-AR-C05578-01Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C05578-01Size:100 Units
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CAS Number
13412-64-1
Synonyms
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3- (2,6-dichlorophenyl) -5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, sodium salt, hydrate (1:1:1), (2S,5R,6R) - (ACI)
Molecular Formula
C19H17Cl2N3O5S.H2O.Na
Molecular Weight
469.31; 18.02; 22.99
API Name
Cloxacillin

Chemical Information

Dicloxacillin sodium monohydrate

Dicloxacillin sodium monohydrate is a hydrate. It contains a dicloxacillin sodium.

CAS Number13412-64-1
PubChem CID23675786
IUPAC Namesodium;(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-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 FormulaC19H18Cl2N3NaO6S
Molecular Weight510.3
Topological Polar Surface Area142
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity752
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)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/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1
InChIKey
SIGZQNJITOWQEF-VICXVTCVSA-M
Chemical Structure
2D Structure
2D structure of Dicloxacillin sodium monohydrate
CAS: 13412-64-1
CID: 23675786
Formula: C19H18Cl2N3NaO6S
MW: 510.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass509.0191061
Monoisotopic Mass509.0191061
Topological Polar Surface Area142 Ų
Heavy Atom Count32
Formal Charge0
Complexity752
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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