5-Thiazolecarboxaldehyde - CAS 1003-32-3

Catalog:	BB000180
Product Name:	5-Thiazolecarboxaldehyde
CAS:	1003-32-3
Synonyms:	1,3-thiazole-5-carbaldehyde

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Computed Properties

IUPAC Name:	1,3-thiazole-5-carbaldehyde
Description:	5-Thiazolecarboxaldehyde (CAS# 1003-32-3) is used in the synthesis of imidazoles with cardiomyocyte proliferation activity for heart disease treatments.
Molecular Weight:	113.14
Molecular Formula:	C4H3NOS
Canonical SMILES:	C1=C(SC=N1)C=O
InChI:	InChI=1S/C4H3NOS/c6-2-4-1-5-3-7-4/h1-3H
InChI Key:	ZXRLWHGLEJGMNO-UHFFFAOYSA-N
Boiling Point:	92-94 °C (16 mmHg)
Purity:	96 %
Density:	1.304 g/cm³
Appearance:	Solid
Storage:	Keep in dark place, Sealed in dry, Room Temperature
MDL:	MFCD02179516
LogP:	0.95560

Publication Number	Title	Priority Date
US-2016237090-A1	Novel pyrazine compounds for the treatment of infectious diseases	20150116
US-2015225394-A1	Cyclopropylamines as lsd1 inhibitors	20140213
EP-2905282-A1	Substituted thiazole or oxazole as P2X7 receptor antagonists	20140205
WO-2015118019-A1	Substituted thiazole or oxazole p2x7 receptor antagonists	20140205
US-2016272655-A1	Tricyclic piperidine compounds	20131119

PMID	Publication Date	Title	Journal
22363234	20120101	Fucoxanthin attenuates rifampin-induced cytochrome P450 3A4 (CYP3A4) and multiple drug resistance 1 (MDR1) gene expression through pregnane X receptor (PXR)-mediated pathways in human hepatoma HepG2 and colon adenocarcinoma LS174T cells	Marine drugs
21476569	20110511	Neonicotinoid insecticides: oxidative stress in planta and metallo-oxidase inhibition	Journal of agricultural and food chemistry

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Related Functional Groups

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[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

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GHS Hazard Statement:	H302 (97.62%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P333+P313, P337+P313, P363, and P501
Signal Word:	Warning

Complexity:	76.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.99353489
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	112.99353489
Rotatable Bond Count:	1
Topological Polar Surface Area:	58.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7