3,4-Dimethoxy-3-cyclobutene-1,2-dione - CAS 5222-73-1

Name: 3,4-Dimethoxy-3-cyclobutene-1,2-dione
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB027752
Product Name:	3,4-Dimethoxy-3-cyclobutene-1,2-dione
CAS:	5222-73-1
Synonyms:	3,4-dimethoxycyclobut-3-ene-1,2-dione

Technical Data

IUPAC Name:	3,4-dimethoxycyclobut-3-ene-1,2-dione
Description:	3,4-Dimethoxy-3-cyclobutene-1,2-dione acts as a reagent for the synthesis and mechanism of action of squaramides with cytotoxic activity against human gastric carcinoma cells HGC-27.
Molecular Weight:	142.11
Molecular Formula:	C6H6O4
Canonical SMILES:	COC1=C(C(=O)C1=O)OC
InChI:	InChI=1S/C6H6O4/c1-9-5-3(7)4(8)6(5)10-2/h1-2H3
InChI Key:	SZBNZTGCAMLMJY-UHFFFAOYSA-N
Boiling Point:	286.1 °C at 760 mmHg
Density:	1.3 g/cm³
MDL:	MFCD00101316
LogP:	-0.35740

GHS Hazard Statement:	H315 (13.64%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P272, P280, P285, P302+P352, P304+P341, P305+P351+P338, P321, P332+P313, P333+P313, P337+P313, P342+P311, P362, P363, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
20978608	20100726	Synthesis of 6-PEtN-α-D-GalpNAc-(1->6)-β-D-Galp-(1->4)-β-D-GlcpNAc-(1->3)-β-D-Galp-(1->4)-β-D-Glcp, a Haemophilus influenzae lipopolysacharide structure, and biotin and protein conjugates thereof	Beilstein journal of organic chemistry
18048016	20080204	Preparation of glycoconjugates by dialkyl squarate chemistry revisited	Carbohydrate research
17154219	20070102	Bifunctional ligands that target cells displaying the alpha v beta3 integrin	Chembiochem : a European journal of chemical biology
16986836	20060928	Molecular structure, infrared spectrum, and photochemistry of squaric acid dimethyl ester in solid argon	The journal of physical chemistry. A
17136889	20060901	A new series of glycopeptide antibiotics incorporating a squaric acid moiety. Synthesis, structural and antibacterial studies	The Journal of antibiotics

Complexity:	202
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	142.02660867
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	142.02660867
Rotatable Bond Count:	2
Topological Polar Surface Area:	52.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1