2-Amino-5-(trifluoromethyl)-1,3,4-oxadiazole - CAS 768-29-6

Catalog:	BB035711
Product Name:	2-Amino-5-(trifluoromethyl)-1,3,4-oxadiazole
CAS:	768-29-6
Synonyms:	5-(trifluoromethyl)-1,3,4-oxadiazol-2-amine

Technical Data

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Computed Properties

IUPAC Name:	5-(trifluoromethyl)-1,3,4-oxadiazol-2-amine
Description:	2-Amino-5-(trifluoromethyl)-1,3,4-oxadiazole (CAS# 768-29-6) is used to prepare derivatives that possess activity as muscle relaxants and antituberculars.
Molecular Weight:	153.06
Molecular Formula:	C3H2F3N3O
Canonical SMILES:	C1(=NN=C(O1)N)C(F)(F)F
InChI:	InChI=1S/C3H2F3N3O/c4-3(5,6)1-8-9-2(7)10-1/h(H2,7,9)
InChI Key:	VMBAPDLMDFSJBH-UHFFFAOYSA-N
Boiling Point:	145.3 °C at 760 mmHg
Density:	1.62 g/cm³
Appearance:	Solid
MDL:	MFCD08062581
LogP:	1.25180

Publication Number	Title	Priority Date
US-10653681-B2	Analgesic compounds	20160316
US-2019111031-A1	Analgesic compounds	20160316
CA-2959757-A1	Pyrazole derivatives as sgc stimulators	20140917
JP-2017528494-A	sGC stimulant	20140917
JP-6624616-B2	sGC stimulant	20140917

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Related Functional Groups

Oxadiazole/Thiadiazole

[1170802-11-5]
Ethyl 3-((4-chloro-1H-pyrazol-1-yl)methyl)-1,2,4-oxadiazole-5-carboxylate
[956263-70-0]
Ethyl 3-((4-Iodo-1H-Pyrazol-1-Yl)Methyl)-1,2,4-Oxadiazole-5-Carboxylate
[163719-81-1]
Ethyl 3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
[956263-73-3]
Ethyl 3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
[478030-57-8]
Ethyl 3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
[18212-20-9]
Ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P310, P321, P330, P405, and P501
Signal Word:	Danger

Complexity:	127
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	153.01499618
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	153.01499618
Rotatable Bond Count:	0
Topological Polar Surface Area:	64.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4