2-Isopropylthiazole-5-carboxylic Acid - CAS 62657-87-8

Catalog:	BB031718
Product Name:	2-Isopropylthiazole-5-carboxylic Acid
CAS:	62657-87-8
Synonyms:	2-propan-2-yl-5-thiazolecarboxylic acid; 2-propan-2-yl-1,3-thiazole-5-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	2-propan-2-yl-1,3-thiazole-5-carboxylic acid
Description:	2-Isopropylthiazole-5-carboxylic Acid (CAS# 62657-87-8) is a useful research chemical.
Molecular Weight:	171.22
Molecular Formula:	C7H9NO2S
Canonical SMILES:	CC(C)C1=NC=C(S1)C(=O)O
InChI:	InChI=1S/C7H9NO2S/c1-4(2)6-8-3-5(11-6)7(9)10/h3-4H,1-2H3,(H,9,10)
InChI Key:	FVSORVIZXIZSNY-UHFFFAOYSA-N
LogP:	1.96470

Publication Number	Title	Priority Date
US-2020361920-A1	Isoxazole derivatives as fxr agonists and methods of use thereof	20190513
WO-2020231917-A1	Isoxazole derivatives as fxr agonists and methods of use thereof	20190513
EP-3564239-A1	Aryl hydrocarbon receptor modulator	20161226
US-2019307731-A1	Aryl hydrocarbon receptor modulator	20161226
US-2019330201-A1	Aryl hydrocarbon receptor modulators	20161226

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[956439-56-8]
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[438616-66-1]
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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:	161
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