1,2,3-Thiadiazole-5-carboxylic acid - CAS 4833-09-4

Catalog:	BB026521
Product Name:	1,2,3-Thiadiazole-5-carboxylic acid
CAS:	4833-09-4
Synonyms:	5-thiadiazolecarboxylic acid; thiadiazole-5-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	thiadiazole-5-carboxylic acid
Description:	1,2,3-Thiadiazole-5-carboxylic acid (CAS# 4833-09-4) is a useful research chemical.
Molecular Weight:	130.121
Molecular Formula:	C3H2N2O2S
Canonical SMILES:	C1=C(SN=N1)C(=O)O
InChI:	InChI=1S/C3H2N2O2S/c6-3(7)2-1-4-5-8-2/h1H,(H,6,7)
InChI Key:	BXCZJWHJYRELHY-UHFFFAOYSA-N
Boiling Point:	322.3 °C at 760 mmHg
Density:	1.67 g/cm³
MDL:	MFCD00955540
LogP:	0.23630

Publication Number	Title	Priority Date
WO-2021074281-A1	Substituted azacyles as trmp8 modulators	20191017
US-2021101886-A1	Il-17a modulators and uses thereof	20190916
WO-2021055376-A1	Il-17a modulators and uses thereof	20190916
WO-2020191261-A1	Indazoles as lrrk2 inhibitors	20190321
TW-202045509-A	7H-pyrrolo[2,3-d]pyrimidin-4-amine derivative	20190215

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Related Functional Groups

Oxadiazole/Thiadiazole

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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+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	108
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	129.98369848
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	129.98369848
Rotatable Bond Count:	1
Topological Polar Surface Area:	91.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3