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Pyributicarb

CAT: 0804-HY-111202-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-111202-01Size:25 mg
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Description
Pyributicarb, a carbamate-type herbicide, is a potent activator of both CYP3A4 gene and human pregnane X receptor (hPXR) .
CAS Number
88678-67-5
Product Name Alternative
TSH-888
UNSPSC
12352005
Hazard Statement
H410
Target
Cytochrome P450; Pregnane X Receptor (PXR)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor
Applications
COVID-19-anti-virus
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/Pyributicarb.html
Purity
99.80
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
S=C(OC1=CC=CC(C(C)(C)C)=C1)N(C2=NC(OC)=CC=C2)C
Molecular Formula
C18H22N2O2S
Molecular Weight
330.44
Precautions
H410
References & Citations
[1]Matsubara T, et al. Assessment of human pregnane X receptor involvement in pesticide-mediated activation of CYP3A4 gene. Drug Metab Dispos. 2007 May;35 (5) :728-33.|[2]Kojima H, et al. Comparative study of human and mouse pregnane X receptor agonistic activity in 200 pesticides using in vitro reporter gene assays. Toxicology. 2011 Feb 27;280 (3) :77-87.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CYP3

Chemical Information

Pyributicarb

Pyributicarb is a monothiocarbamic ester that is carbamic acid in which the oxygen of the oxo group is replaced by sulfur, the hydrogens attached to the nitrogen are replaced by methyl and 6-methoxypyridin-2-yl groups, and the hydrogen of the hydroxy group is replaced by a p-tert-butylphenyl group. It has fungicidal and herbicidal activity and is used in paddy rice and turf production. It has a role as a herbicide, a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a member of pyridines, an aromatic ether and a monothiocarbamic ester.

CAS Number88678-67-5
PubChem CID93486
IUPAC NameO-(3-tert-butylphenyl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate
Molecular FormulaC18H22N2O2S
Molecular Weight330.4
XLogP5.2
Topological Polar Surface Area66.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity397
SMILES
CC(C)(C)C1=CC(=CC=C1)OC(=S)N(C)C2=NC(=CC=C2)OC
InChI
InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3
InChIKey
VTRWMTJQBQJKQH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyributicarb
CAS: 88678-67-5
CID: 93486
Formula: C18H22N2O2S
MW: 330.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.4
XLogP35.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass330.14019912
Monoisotopic Mass330.14019912
Topological Polar Surface Area66.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity397
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

Alternative Products

CatalogName
T7618-01Pyributicarb
A19393-500Pyributicarb 500mg
A19393-50Pyributicarb 50mg
A19393-25Pyributicarb 25mg
A19393-100Pyributicarb 100mg
A19393-10mM-DPyributicarb 10mM * 1mL in DMSO

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