Methyl 2,4-Dioxo-4-(2-thienyl)butanoate - CAS 57409-51-5

Catalog:	BB029697
Product Name:	Methyl 2,4-Dioxo-4-(2-thienyl)butanoate
CAS:	57409-51-5
Synonyms:	2,4-dioxo-4-thiophen-2-ylbutanoic acid methyl ester; methyl 2,4-dioxo-4-thiophen-2-ylbutanoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 2,4-dioxo-4-thiophen-2-ylbutanoate
Description:	Methyl 2,4-Dioxo-4-(2-thienyl)butanoate (CAS# 57409-51-5) is a useful research chemical.
Molecular Weight:	212.22
Molecular Formula:	C9H8O4S
Canonical SMILES:	COC(=O)C(=O)CC(=O)C1=CC=CS1
InChI:	InChI=1S/C9H8O4S/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4H,5H2,1H3
InChI Key:	NBLQZHPVSHJRML-UHFFFAOYSA-N
Boiling Point:	347.3 °C at 760 mmHg
Density:	1.374 g/cm³
Appearance:	Yellow crystals
MDL:	MFCD01249731
LogP:	1.06300

Publication Number	Title	Priority Date
WO-2020051320-A1	Cyclic sulfamide compounds for treatment of hbv	20180905
CN-113164493-A	Cyclic sulfonamide compounds for the treatment of HBV	20180905
CN-113166086-A	Cyclic sulfonamide compounds for the treatment of HBV	20180905
EP-3846820-A1	Cyclic sulfamide compounds for treatment of hbv	20180905
AU-2018227811-A1	Cyclic sulfamide compounds and methods of using same	20170302

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Related Functional Groups

Carbonyl Compounds

[87-88-7]
Chloranilic acid
[17746-05-3]
Undecanoyl chloride
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Complexity:	262
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.01432991
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	212.01432991
Rotatable Bond Count:	5
Topological Polar Surface Area:	88.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5