isoxazole-3-carbaldehyde - CAS 89180-61-0

Name: isoxazole-3-carbaldehyde
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB039369
Product Name:	isoxazole-3-carbaldehyde
CAS:	89180-61-0
Synonyms:	3-isoxazolecarboxaldehyde; 1,2-oxazole-3-carbaldehyde

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Computed Properties

IUPAC Name:	1,2-oxazole-3-carbaldehyde
Description:	isoxazole-3-carbaldehyde (CAS# 89180-61-0) is a useful research chemical.
Molecular Weight:	97.07
Molecular Formula:	C4H3NO2
Canonical SMILES:	C1=CON=C1C=O
InChI:	InChI=1S/C4H3NO2/c6-3-4-1-2-7-5-4/h1-3H
InChI Key:	WNVZOHNNPDZYFN-UHFFFAOYSA-N
Boiling Point:	211.9 °C at 760 mmHg
Purity:	> 95 %
Density:	1.258 g/cm³
MDL:	MFCD06739019
LogP:	0.48710

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[87-88-7]C6H2Cl2O4
Chloranilic acid
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate

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GHS Hazard Statement:	H227 (100%): Combustible liquid [Warning Flammable liquids]
Precautionary Statement:	P210, P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2020247599-A1	4-substituted pyrano[3,4,b]pyrazine kappa agonists for treating drug dependency	20190606
WO-2020150091-A1	Inhibitors of histone deacetylase useful for the treatment or prevention of hiv infection	20190115
US-2021238139-A1	Modulators of tryptophan catabolism	20180601
WO-2019191470-A1	Heterobicyclic inhibitors of mat2a and methods of use for treating cancer	20180330
AU-2019243289-A1	Heterobicyclic inhibitors of MAT2A and methods of use for treating cancer	20180330

Complexity:	74.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	97.016378338
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	97.016378338
Rotatable Bond Count:	1
Topological Polar Surface Area:	43.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2