2-(3-Methyl-1,2,4-oxadiazol-5-yl)aniline - CAS 76629-36-2

Catalog:	BB035640
Product Name:	2-(3-Methyl-1,2,4-oxadiazol-5-yl)aniline
CAS:	76629-36-2
Synonyms:	2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline

Technical Data

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Computed Properties

IUPAC Name:	2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
Description:	2-(3-Methyl-1,2,4-oxadiazol-5-yl)aniline (CAS# 76629-36-2) is a useful research chemical.
Molecular Weight:	175.19
Molecular Formula:	C9H9N3O
Canonical SMILES:	CC1=NOC(=N1)C2=CC=CC=C2N
InChI:	InChI=1S/C9H9N3O/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3
InChI Key:	PENHPXCQTHIVKF-UHFFFAOYSA-N
Boiling Point:	351.309 °C at 760 mmHg
Density:	1.229 g/cm³
MDL:	MFCD09971309
LogP:	2.20840

Publication Number	Title	Priority Date
EP-2222647-A1	Fused bicyclic derivatives of 2,4-diaminopyrimidine as alk and c-met inhibitors	20061023
EP-2222647-B1	Fused bicyclic derivatives of 2,4-diaminopyrimidine as alk and c-met inhibitors	20061023
EP-2684874-A1	Fused bicyclic derivatives of 2,4-diaminopyrimidine as alk and C-met inhibitors	20061023
EP-2684874-B1	Fused bicyclic derivatives of 2,4-diaminopyrimidine as alk and C-met inhibitors	20061023
ES-2555803-T3	Fusion of bicyclic 2,4-diaminopyrimidine derivatives as using ALK and c-Met inhibitors	20061023

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Related Functional Groups

Oxadiazole/Thiadiazole

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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:	176
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.074561919
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	175.074561919
Rotatable Bond Count:	1
Topological Polar Surface Area:	64.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5