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2-Ethyl-4-methyl-1,3-thiazole-5-carboxylic acid

2-Ethyl-4-methyl-1,3-thiazole-5-carboxylic acid - CAS 113366-46-4

Catalog:	BB003161
Product Name:	2-Ethyl-4-methyl-1,3-thiazole-5-carboxylic acid
CAS:	113366-46-4
Synonyms:	2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid
Description:	2-Ethyl-4-methyl-1,3-thiazole-5-carboxylic acid (CAS# 113366-46-4) is a useful research chemical.
Molecular Weight:	171.22
Molecular Formula:	C7H9NO2S
Canonical SMILES:	CCC1=NC(=C(S1)C(=O)O)C
InChI:	InChI=1S/C7H9NO2S/c1-3-5-8-4(2)6(11-5)7(9)10/h3H2,1-2H3,(H,9,10)
InChI Key:	RIJXYOPYBANALA-UHFFFAOYSA-N
Boiling Point:	313.5 °C at 760 mmHg
Purity:	95 %
Density:	1.28 g/cm³
MDL:	MFCD08458316
LogP:	1.71210

Publication Number	Title	Priority Date
WO-2018181345-A1	Heterocyclic compound	20170328
US-10344026-B2	Compositions and methods of targeting mutant K-ras	20170118
US-2018201610-A1	Compositions and methods of targeting mutant k-ras	20170118
CA-2981677-A1	Compositions and methods of targeting mutant k-ras	20150403
EP-3277678-A1	Compositions and methods of targeting mutant k-ras	20150403

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

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:	163
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.03539970
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	171.03539970
Rotatable Bond Count:	2
Topological Polar Surface Area:	78.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2