5-(Pyridin-3-yl)-1,3,4-thiadiazol-2-amine - CAS 68787-52-0

Catalog:	BB047177
Product Name:	5-(Pyridin-3-yl)-1,3,4-thiadiazol-2-amine
CAS:	68787-52-0
Synonyms:	5-Pyridin-3-yl-[1,3,4]thiadiazol-2-ylamine

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	5-pyridin-3-yl-1,3,4-thiadiazol-2-amine
Description:	5-(Pyridin-3-yl)-1,3,4-thiadiazol-2-amine (CAS# 68787-52-0 ) is a useful research chemical.
Molecular Weight:	178.22
Molecular Formula:	C7H6N4S
Canonical SMILES:	C1=CC(=CN=C1)C2=NN=C(S2)N
InChI:	InChI=1S/C7H6N4S/c8-7-11-10-6(12-7)5-2-1-3-9-4-5/h1-4H,(H2,8,11)
InChI Key:	MCYHQUZTYSVDHW-UHFFFAOYSA-N
Boiling Point:	399.8 °C at 760 mmHg
Melting Point:	237-238 °C
Purity:	95 %
Density:	1.412 g/cm³
Appearance:	Solid

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.03131738
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.03131738
Rotatable Bond Count:	1
Topological Polar Surface Area:	92.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6