3-(Aminomethyl)isoxazole - CAS 131052-58-9

Catalog:	BB007244
Product Name:	3-(Aminomethyl)isoxazole
CAS:	131052-58-9
Synonyms:	3-isoxazolylmethanamine; 1,2-oxazol-3-ylmethanamine

Technical Data

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Computed Properties

IUPAC Name:	1,2-oxazol-3-ylmethanamine
Description:	3-(Aminomethyl)isoxazole (CAS# 131052-58-9) is a useful research chemical.
Molecular Weight:	98.10
Molecular Formula:	C4H6N2O
Canonical SMILES:	C1=CON=C1CN
InChI:	InChI=1S/C4H6N2O/c5-3-4-1-2-7-6-4/h1-2H,3,5H2
InChI Key:	NRYCMMCUURADTR-UHFFFAOYSA-N
Boiling Point:	206.994 °C at 760 mmHg
Density:	1.148 g/cm³
LogP:	1.63560

Publication Number	Title	Priority Date
CN-111303140-A	Pyrazole derivative containing substituted isoxazole unit and preparation method and application thereof	20200401
CN-110922397-A	Preparation method and application of 3- (pyrazolylbiphenylmethoxy) pyrazole derivative containing substituted isoxazole unit	20191119
WO-2021050700-A1	Cyclooxygenase-2 inhibitors and uses thereof	20190913
US-2021047287-A1	Nonpeptide somatostatin type 5 receptor agonists and uses thereof	20190814
WO-2021005586-A1	Tricyclic akr1c3 dependent kars inhibitors	20190801

PMID	Publication Date	Title	Journal
19932968	20100101	Isoxazole analogues bind the system xc- transporter: structure-activity relationship and pharmacophore model	Bioorganic & medicinal chemistry
15252819	20040815	Synaptic signaling between neurons and glia	Glia

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	57.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	98.048012819
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	98.048012819
Rotatable Bond Count:	1
Topological Polar Surface Area:	52 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.7