1,2,3-thiadiazole-4-carboxylic acid - CAS 4100-13-4

Name: 1,2,3-thiadiazole-4-carboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB024744
Product Name:	1,2,3-thiadiazole-4-carboxylic acid
CAS:	4100-13-4
Synonyms:	4-thiadiazolecarboxylic acid; thiadiazole-4-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	thiadiazole-4-carboxylic acid
Description:	1,2,3-thiadiazole-4-carboxylic acid (CAS# 4100-13-4) is a useful research chemical, an active pharmaceutical intermediate.
Molecular Weight:	130.13
Molecular Formula:	C3H2N2O2S
Canonical SMILES:	C1=C(N=NS1)C(=O)O
InChI:	InChI=1S/C3H2N2O2S/c6-3(7)2-1-8-5-4-2/h1H,(H,6,7)
InChI Key:	HJZYBDPHAHGHAZ-UHFFFAOYSA-N
Boiling Point:	322.3 °C at 760 mmHg
Density:	1.67 g/cm³
Appearance:	Yellow powder
MDL:	MFCD00052099
LogP:	0.23630

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Related Functional Groups

Oxadiazole/Thiadiazole

[938459-06-4]C7H13N3O
1-(5-Isopropyl-1,2,4-oxadiazol-3-yl)-N-methylmethanamine
[1170802-11-5]C9H9ClN4O3
Ethyl 3-((4-chloro-1H-pyrazol-1-yl)methyl)-1,2,4-oxadiazole-5-carboxylate
[956263-70-0]C9H9IN4O3
Ethyl 3-((4-Iodo-1H-Pyrazol-1-Yl)Methyl)-1,2,4-Oxadiazole-5-Carboxylate
[956729-63-8]C9H9N5O5
Ethyl 3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
[956264-16-7]C9H9BrN4O3
Ethyl 3-[(4-bromopyrazolyl)methyl]-1,2,4-oxadiazole-5-carboxylate
[478030-57-8]C12H9F3N2O3
Ethyl 3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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EP-3810600-A1	Triazine compounds and uses thereof	20180622
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PMID	Publication Date	Title	Journal
17588745	20070901	Agonist lead identification for the high affinity niacin receptor GPR109a	Bioorganic & medicinal chemistry letters
15455162	20041007	Attempted reduction of 1,2,3-thiadiazole-4-carboxylates with samarium/iodine in methanol. Unexpected ring enlargement to 1,2,5-trithiepan-4,6-dicarboxylates	Organic & biomolecular chemistry

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