2-Methylthiazole-5-carboxylic Acid - CAS 40004-69-1

Catalog:	BB024255
Product Name:	2-Methylthiazole-5-carboxylic Acid
CAS:	40004-69-1
Synonyms:	2-methyl-5-thiazolecarboxylic acid; 2-methyl-1,3-thiazole-5-carboxylic acid

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Computed Properties

IUPAC Name:	2-methyl-1,3-thiazole-5-carboxylic acid
Description:	2-Methylthiazole-5-carboxylic Acid (CAS# 40004-69-1) is a useful research chemical.
Molecular Weight:	143.16
Molecular Formula:	C5H5NO2S
Canonical SMILES:	CC1=NC=C(S1)C(=O)O
InChI:	InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)
InChI Key:	QCXCIYPOMMIBHO-UHFFFAOYSA-N
Boiling Point:	301.2 °C at 760 mmHg
Density:	1.418 g/cm³
MDL:	MFCD01760300
LogP:	1.14970

Publication Number	Title	Priority Date
WO-2020223536-A1	Substituted cyclolakyls as modulators of the integrated stress pathway	20190430
TW-202106671-A	Modulators of the integrated stress pathway	20190430
WO-2020084300-A1	Therapeutic compounds	20181022
CN-112996785-A	Therapeutic compounds	20181022
EP-3870578-A1	Therapeutic compounds	20181022

PMID	Publication Date	Title	Journal
17588745	20070901	Agonist lead identification for the high affinity niacin receptor GPR109a	Bioorganic & medicinal chemistry letters

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GHS Hazard Statement:	H303+H313+H333 (25%): May be harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	128
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	143.00409958
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	143.00409958
Rotatable Bond Count:	1
Topological Polar Surface Area:	78.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2