1,2,5-oxadiazole-3-carboxylic acid - CAS 88598-08-7

Catalog:	BB039025
Product Name:	1,2,5-oxadiazole-3-carboxylic acid
CAS:	88598-08-7
Synonyms:	1,2,5-oxadiazole-3-carboxylic acid; 1,2,5-oxadiazole-3-carboxylic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1,2,5-oxadiazole-3-carboxylic acid
Description:	1,2,5-oxadiazole-3-carboxylic acid (CAS# 88598-08-7) is a useful research chemical.
Molecular Weight:	114.06
Molecular Formula:	C3H2N2O3
Canonical SMILES:	C1=NON=C1C(=O)O
InChI:	InChI=1S/C3H2N2O3/c6-3(7)2-1-4-8-5-2/h1H,(H,6,7)
InChI Key:	JBLHCUQCDKBPGY-UHFFFAOYSA-N
Boiling Point:	296.199 °C at 760 mmHg
Melting Point:	102 °C
Purity:	95 %
Density:	1.602 g/cm³
Appearance:	Solid
MDL:	MFCD00604386
LogP:	-0.23220

Publication Number	Title	Priority Date
CN-113272309-A	Tricyclic inhibitors of hepatitis B virus	20180810
TW-201927756-A	Integrating stress pathway regulator	20171102
BR-112020008839-A2	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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Related Functional Groups

Oxadiazole/Thiadiazole

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[1170088-37-5]
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Ethyl 3-(2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)ethyl)-1,2,4-oxadiazole-5-carboxylate
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Ethyl 3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate

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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

Complexity:	105
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	114.00654193
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	114.00654193
Rotatable Bond Count:	1
Topological Polar Surface Area:	76.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4