Piperonyloyl chloride - CAS 25054-53-9

Catalog:	BB018719
Product Name:	Piperonyloyl chloride
CAS:	25054-53-9
Synonyms:	1,3-benzodioxole-5-carbonyl chloride

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Computed Properties

IUPAC Name:	1,3-benzodioxole-5-carbonyl chloride
Description:	1,3-Benzodioxole-5-carbonyl Chloride can be used to induce MSH2-dependent apoptotic pathway.
Molecular Weight:	184.58
Molecular Formula:	C8H5ClO3
Canonical SMILES:	C1OC2=C(O1)C=C(C=C2)C(=O)Cl
InChI:	InChI=1S/C8H5ClO3/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
InChI Key:	ZRSGZIMDIHBXIN-UHFFFAOYSA-N
Boiling Point:	155 ℃ (25 mmHg)
Melting Point:	78-79 ℃
Purity:	95 %
Density:	1.453 g/cm³
Appearance:	Off-white to blue-grey crystalline powder
MDL:	MFCD00016904
LogP:	1.79430

Publication Number	Title	Priority Date
WO-2020154471-A1	Dihydroxy lactam based polymers, compositions and applications thereof	20190124
JP-2021525751-A	Strong inhibitor of D-amino acid oxidase (DAAO) and its use	20180529
AU-2017359276-A1	Selective inhibitors of genotoxic stress-induced IKK/NF-ÎºÎ' pathways	20161114
CA-3041832-A1	Selective inhibitors of genotoxic stress-induced ikk/nf-kb pathways	20161114
EP-3321264-A1	Selective inhibitors of genotoxic stress-induced ikk/nf-kb pathways	20161114

PMID	Publication Date	Title	Journal
19966921	20091118	Design and Synthesis of Imidazopyrimidine Derivatives as Potent iNOS Dimerization Inhibitors	The open medicinal chemistry journal

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Related Functional Groups

Carbonyl Compounds

[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[1018125-51-3]
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
[108397-75-7]
2,4,6-Trimethylpyrimidine-5-carboxylic Acid

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	195
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	183.9927217
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	183.9927217
Rotatable Bond Count:	1
Topological Polar Surface Area:	35.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1