4-Thiazolecarboxylic acid - CAS 3973-08-8

Catalog:	BB024109
Product Name:	4-Thiazolecarboxylic acid
CAS:	3973-08-8
Synonyms:	1,3-thiazole-4-carboxylic acid

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Computed Properties

IUPAC Name:	1,3-thiazole-4-carboxylic acid
Description:	4-Thiazolecarboxylic acid (CAS# 3973-08-8) is a compound useful in organic synthesis.
Molecular Weight:	129.14
Molecular Formula:	C4H3NO2S
Canonical SMILES:	C1=C(N=CS1)C(=O)O
InChI:	InChI=1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)
InChI Key:	HMVYYTRDXNKRBQ-UHFFFAOYSA-N
Boiling Point:	319.2 °C at 760 mmHg
Purity:	97 %
Density:	1.525 g/cm³
MDL:	MFCD00623589
LogP:	0.84130

Publication Number	Title	Priority Date
CN-113501783-A	Erianin heterocyclic derivative and preparation method and application thereof	20210630
AU-2021101745-A4	Control system and working method of vertical purple sweet potato-pear composite vinegar fermentation tank	20210406
JP-2021066746-A	Conjugates of cytotoxic agents and cell-binding receptors	20210204
CN-112094248-A	Substituted benzothiazole compound and application thereof	20200917
CA-3108168-A1	Conjugates of cell-binding molecules with cytotoxic agents	20200205

PMID	Publication Date	Title	Journal
22095625	20111216	Mechanism selection for regiocontrol in base-assisted, palladium-catalysed direct C-H coupling with halides: first approach for oxazole- and thiazole-4-carboxylates	Chemistry (Weinheim an der Bergstrasse, Germany)
11504640	20010801	Design, synthesis, and evaluation of alpha-ketoheterocycles as class C beta-lactamase inhibitors	Bioorganic & medicinal chemistry

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GHS Hazard Statement:	H315 (13.33%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	106
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.98844951
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	128.98844951
Rotatable Bond Count:	1
Topological Polar Surface Area:	78.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8