5-Amino-3-tert-butylisoxazole - CAS 59669-59-9

Catalog:	BB030454
Product Name:	5-Amino-3-tert-butylisoxazole
CAS:	59669-59-9
Synonyms:	3-tert-butyl-5-isoxazolamine; 3-tert-butyl-1,2-oxazol-5-amine

Technical Data

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Computed Properties

IUPAC Name:	3-tert-butyl-1,2-oxazol-5-amine
Description:	5-Amino-3-tert-butylisoxazole (CAS# 59669-59-9) is a useful research chemical.
Molecular Weight:	140.18
Molecular Formula:	C7H12N2O
Canonical SMILES:	CC(C)(C)C1=NOC(=C1)N
InChI:	InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(8)10-9-5/h4H,8H2,1-3H3
InChI Key:	APHNQOGPYLTSFX-UHFFFAOYSA-N
Boiling Point:	248.1 °C at 760 mmHg
Density:	1.042 g/cm³
LogP:	2.13550

Publication Number	Title	Priority Date
CN-111362972-A	Benzimidazole [2,1-b ] thiazole compound and application thereof	20200428
CN-111362972-B	Benzimidazole [2,1-b ] thiazole compound and application thereof	20200428
WO-2021013712-A1	Polyaromatic urea derivatives and their use in the treatment of muscle diseases	20190719
WO-2019121541-A1	Substituted n-heterocyclyl- and n-heteroaryl-tetrahydropyrimidinones and the salts thereof, and the use of same as herbicidal active substances	20171219
AU-2018391579-A1	Substituted N-heterocyclyl- and N-heteroaryl-tetrahydropyrimidinones and the salts thereof, and the use of same as herbicidal active substances	20171219

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GHS Hazard Statement:	H302 (50%): 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:	119
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.094963011
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	140.094963011
Rotatable Bond Count:	1
Topological Polar Surface Area:	52 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7