2-Propyl-1,3-thiazole-4-carboxylic acid - CAS 769123-53-7

Catalog:	BB035748
Product Name:	2-Propyl-1,3-thiazole-4-carboxylic acid
CAS:	769123-53-7
Synonyms:	2-propyl-1,3-thiazole-4-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	2-propyl-1,3-thiazole-4-carboxylic acid
Description:	2-Propyl-1,3-thiazole-4-carboxylic acid (CAS# 769123-53-7) is a useful research chemical.
Molecular Weight:	171.22
Molecular Formula:	C7H9NO2S
Canonical SMILES:	CCCC1=NC(=CS1)C(=O)O
InChI:	InChI=1S/C7H9NO2S/c1-2-3-6-8-5(4-11-6)7(9)10/h4H,2-3H2,1H3,(H,9,10)
InChI Key:	MBWVPULRFTYSNB-UHFFFAOYSA-N
Boiling Point:	314.5 °C at 760 mmHg
Density:	1.277 g/cm³
MDL:	MFCD09864422
LogP:	1.79380

Publication Number	Title	Priority Date
TW-201927756-A	Integrating stress pathway regulator	20171102
BR-112020008839-A2	modulators of the integrated stress pathway	20171102
EP-3710428-A1	Modulators of the integrated stress pathway	20171102
KR-20200096522-A	Modulators of the integrated stress pathway	20171102
US-2020345727-A1	Modulators of the integrated stress pathway	20171102

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[832741-29-4]
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GHS Hazard Statement:	H302 (50%): 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:	151
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:	3
Topological Polar Surface Area:	78.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2