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Compound Fr12866

CAT: 0931-Fr12866-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr12866-02Size:10 mg
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CAS Number
131947-13-2
Bioactivity
Compound Fr12866, with CAS No. 131947-13-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12866 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
OC(=O)c1nsc(Cl)c1Cl
Molecular Formula
C4HCl2NO2S
Molecular Weight
198.03
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4,5-Dichloroisothiazole-3-carboxylic acid
CAS Number131947-13-2
PubChem CID1244565
IUPAC Name4,5-dichloro-1,2-thiazole-3-carboxylic acid
Molecular FormulaC4HCl2NO2S
Molecular Weight198.03
XLogP2.4
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity156
SMILES
C1(=C(SN=C1C(=O)O)Cl)Cl
InChI
InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)7-10-3(1)6/h(H,8,9)
InChIKey
ZFEHQZVNKOESSZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,5-Dichloroisothiazole-3-carboxylic acid
CAS: 131947-13-2
CID: 1244565
Formula: C4HCl2NO2S
MW: 198.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.03
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass196.9105048
Monoisotopic Mass196.9105048
Topological Polar Surface Area78.4 Ų
Heavy Atom Count10
Formal Charge0
Complexity156
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
Fr12886-01Compound Fr12886
Fr12846-01Compound Fr12846
Fr12366-01Compound Fr12366
Fr12166-01Compound Fr12166
Fr12806-01Compound Fr12806
Fr12966-01Compound Fr12966
Fr12863-01Compound Fr12863
Fr12856-01Compound Fr12856
Fr12466-01Compound Fr12466
Fr13866-01Compound Fr13866

Alternative Products

CatalogName
ALX-550-516-M025Compound A
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C5824-10GPR120 Compound A
A8197-5.1Compound 56
B7337-5Compound 401
XXC35825-01Compound 3a
HY-14176-01Compound E
HY-U00358Compound 2
1898-200Compound 34
2573-5Compound 112254

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