5-(4-Aminophenyl)-1,3,4-oxadiazole-2-thiol - CAS 32058-82-5

Catalog:	BB021148
Product Name:	5-(4-Aminophenyl)-1,3,4-oxadiazole-2-thiol
CAS:	32058-82-5
Synonyms:	5-(4-aminophenyl)-3H-1,3,4-oxadiazole-2-thione

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	5-(4-aminophenyl)-3H-1,3,4-oxadiazole-2-thione
Description:	5-(4-Aminophenyl)-1,3,4-oxadiazole-2-thiol (CAS# 32058-82-5) is a useful research chemical.
Molecular Weight:	193.23
Molecular Formula:	C8H7N3OS
Canonical SMILES:	C1=CC(=CC=C1C2=NNC(=S)O2)N
InChI:	InChI=1S/C8H7N3OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,9H2,(H,11,13)
InChI Key:	FIGMOSDEYMCQLX-UHFFFAOYSA-N
Boiling Point:	320 °C at 760 mmHg
Density:	1.53 g/cm³
Appearance:	White to tan powder, crystals, crystalline powder and/or chunks
MDL:	MFCD00806252
LogP:	2.18870

Publication Number	Title	Priority Date
WO-2020050779-A1	Hydrogels with tunable electrostatic properties	20180907
EP-3624791-A1	Reagent for site-selective bioconjugation of proteins or antibodies	20170517
WO-2018213537-A1	Reagent for site-selective bioconjugation of proteins or antibodies	20170517
US-2020397928-A1	Reagent for site-selective bioconjugation of proteins or antibodies	20170517
US-11000604-B2	Reagent for site-selective bioconjugation of proteins or antibodies	20170517

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Related Functional Groups

Oxadiazole/Thiadiazole

[1171337-26-0]
Ethyl 3-(1-(4-chloro-1H-pyrazol-1-yl)propan-2-yl)-1,2,4-oxadiazole-5-carboxylate
[1170042-55-3]
Ethyl 3-(1-(4-methyl-1H-pyrazol-1-yl)propan-2-yl)-1,2,4-oxadiazole-5-carboxylate
[1018125-37-5]
Ethyl 3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
[96898-36-1]
Ethyl 3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxylate
[76162-56-6]
ethyl 3-methyl-1,2,4-thiadiazole-5-carboxylate
[37760-54-6]
Ethyl 3-phenyl-1,2,4-oxadiazole-5-carboxylate

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	246
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	193.03098303
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	193.03098303
Rotatable Bond Count:	1
Topological Polar Surface Area:	91.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3