2-(ethoxycarbonyl)-1,3-thiazole-4-carboxylic acid - CAS 911466-96-1

Catalog:	BB040058
Product Name:	2-(ethoxycarbonyl)-1,3-thiazole-4-carboxylic acid
CAS:	911466-96-1
Synonyms:	2-ethoxycarbonyl-4-thiazolecarboxylic acid; 2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid
Description:	2-(ethoxycarbonyl)-1,3-thiazole-4-carboxylic acid (CAS# 911466-96-1) is a useful research chemical.
Molecular Weight:	201.196
Molecular Formula:	C7H7NO4S
Canonical SMILES:	CCOC(=O)C1=NC(=CS1)C(=O)O
InChI:	InChI=1S/C7H7NO4S/c1-2-12-7(11)5-8-4(3-13-5)6(9)10/h3H,2H2,1H3,(H,9,10)
InChI Key:	CDZCZDWBECKRKA-UHFFFAOYSA-N
MDL:	MFCD11110995
LogP:	1.01800

Publication Number	Title	Priority Date
WO-2021106230-A1	Novel phenol compound or salt thereof	20191129
WO-2020132459-A1	Quinolinyl-pyrazine-carboxamide compounds and uses thereof	20181220
WO-2020106695-A1	Methods of treating cancer	20181119
TW-202038943-A	Methods of treating cancer	20181119
EP-3883605-A1	Methods of treating cancer	20181119

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	221
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	201.00957888
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	201.00957888
Rotatable Bond Count:	4
Topological Polar Surface Area:	105 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4