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Flucloxacillin penilloic acid

CAT: 0926-BBC01689-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-BBC01689-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1276016-89-7
Smiles
C1=CN=C (C=C1C#N) N
Molecular Formula
C6H5N3
Molecular Weight
119.12 g/mol
Controlled
No

Chemical Information

(4S)-2-((3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamido)methyl)-5,5-dimethylthiazolidine-4-carboxylic acid
CAS Number1276016-89-7
PubChem CID71316777
IUPAC Name(4S)-2-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Molecular FormulaC18H19ClFN3O4S
Molecular Weight427.9
XLogP0.6
Topological Polar Surface Area130
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity613
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NCC3N[C@H](C(S3)(C)C)C(=O)O
InChI
InChI=1S/C18H19ClFN3O4S/c1-8-12(14(23-27-8)13-9(19)5-4-6-10(13)20)16(24)21-7-11-22-15(17(25)26)18(2,3)28-11/h4-6,11,15,22H,7H2,1-3H3,(H,21,24)(H,25,26)/t11?,15-/m0/s1
InChIKey
GBFSDMWQIFGGKS-MHTVFEQDSA-N
Chemical Structure
2D Structure
2D structure of (4S)-2-((3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamido)methyl)-5,5-dimethylthiazolidine-4-carboxylic acid
CAS: 1276016-89-7
CID: 71316777
Formula: C18H19ClFN3O4S
MW: 427.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight427.9
XLogP30.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass427.0768831
Monoisotopic Mass427.0768831
Topological Polar Surface Area130 Ų
Heavy Atom Count28
Formal Charge0
Complexity613
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
012100(5R) -Flucloxacillin Penilloic Acid
MBS651205-01(5R)-Flucloxacillin Penilloic Acid
012099Flucloxacillin Penilloic Acid (Mixture of Diastereomers)
TRC-F419180-50MGFlucloxacillin Penilloic Acid(Mixture of Diastereomers)
F419190(5R)-Flucloxacillin Penilloic Acid (>85%)
TRC-F419210-25MG(5R)-Flucloxacillin N4-Acetyl Penilloic Acid
sc-498149(5R) -Flucloxacillin N4-Acetyl Penilloic Acid
TRC-F419215-10MG(5R)-Flucloxacillin N4-[N-[[3-(2-Chloro-6-fluoro-phenyl)-5-methyl-4-isoxazolyl]carbonyl]-glycinyl] Penilloic Acid
sc-498150(5R) -Flucloxacillin N4-[N-[[3- (2-Chloro-6-fluoro-phenyl) -5-methyl-4-isoxazolyl]carbonyl]-glycinyl] Penilloic Acid
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