3-(bromomethyl)-5-methylisoxazole - CAS 130628-75-0

Catalog:	BB007143
Product Name:	3-(bromomethyl)-5-methylisoxazole
CAS:	130628-75-0
Synonyms:	3-(bromomethyl)-5-methylisoxazole; 3-(bromomethyl)-5-methyl-1,2-oxazole

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3-(bromomethyl)-5-methyl-1,2-oxazole
Description:	3-(bromomethyl)-5-methylisoxazole (CAS# 130628-75-0) is a useful research chemical.
Molecular Weight:	176.01
Molecular Formula:	C5H6BrNO
Canonical SMILES:	CC1=CC(=NO1)CBr
InChI:	InChI=1S/C5H6BrNO/c1-4-2-5(3-6)7-8-4/h2H,3H2,1H3
InChI Key:	ASGJFGPILHALRC-UHFFFAOYSA-N
Boiling Point:	44 °C (0.4 mmHg)
Purity:	95 %
Density:	1.582 g/cm³
LogP:	1.87790

Publication Number	Title	Priority Date
WO-2021071806-A1	Arylmethylene heterocyclic compounds as kv1.3 potassium shaker channel blockers	20191007
EP-3789378-A1	Piperidines or piperidones substituted with urea and heteroaryl	20190906
WO-2020247804-A1	Heterocycle substituted pyridine derivative antifungal agents	20190607
TW-202010750-A	Ectonucleotidase inhibitors and methods of use thereof	20180621
US-2019389899-A1	Ectonucleotidase inhibitors and methods of use thereof	20180621

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Related Functional Groups

Isoxazoles

[861433-83-2]
5-(3,4-Dichlorophenyl)isoxazole-3-carbonyl chloride
[1356543-58-2]
Ethyl 3-(1-methyl-1H-pyrazol-4-yl)-1,2-oxazole-5-carboxylate
[207291-72-3]
Ethyl 5-hydroxy-3-methyl-4-isoxazolecarboxylate sodium salt hydrate
[54535-14-7]
Ethyl 5-Hydroxy-4-isoxazolecarboxylate
[3209-72-1]
Ethyl 5-methylisoxazole-3-carboxylate
[51135-73-0]
Ethyl 5-methylisoxazole-4-carboxylate

GHS Hazard Statement:	H302+H312+H332 (33.33%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	78.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	174.96328
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	174.96328
Rotatable Bond Count:	1
Topological Polar Surface Area:	26 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4