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Methylisothiazolinone hydrochloride

CAT: 0931-T28029-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0931-T28029-01Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
26172-54-3
Target
Others, Apoptosis, Antifungal, MMP, Antibacterial
Related Pathways
Microbiology/Virology, Proteases/Proteasome, Others, Apoptosis
Purity
0.9905
Bioactivity
Methylisothiazolinone is a powerful synthetic biocide and preservative.
Smiles
Cl.CN1SC=CC1=O
Molecular Formula
C4H6ClNOS
Molecular Weight
151.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Methyl-4-isothiazolin-3-one hydrochloride
CAS Number26172-54-3
PubChem CID117746
IUPAC Name2-methyl-1,2-thiazol-3-one;hydrochloride
Molecular FormulaC4H6ClNOS
Molecular Weight151.62
Topological Polar Surface Area45.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity121
SMILES
CN1C(=O)C=CS1.Cl
InChI
InChI=1S/C4H5NOS.ClH/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H
InChIKey
SJXPQSRCFCPWQQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methyl-4-isothiazolin-3-one hydrochloride
CAS: 26172-54-3
CID: 117746
Formula: C4H6ClNOS
MW: 151.62
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight151.62
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass150.9858627
Monoisotopic Mass150.9858627
Topological Polar Surface Area45.6 Ų
Heavy Atom Count8
Formal Charge0
Complexity121
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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