3-Methyl-4,5-dihydro-5-isoxazolecarboxylic acid - CAS 473700-52-6

Catalog:	BB026270
Product Name:	3-Methyl-4,5-dihydro-5-isoxazolecarboxylic acid
CAS:	473700-52-6
Synonyms:	3-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	3-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
Description:	3-Methyl-4,5-dihydro-5-isoxazolecarboxylic acid (CAS# 473700-52-6) is a useful research chemical.
Molecular Weight:	129.11
Molecular Formula:	C5H7NO3
Canonical SMILES:	CC1=NOC(C1)C(=O)O
InChI:	InChI=1S/C5H7NO3/c1-3-2-4(5(7)8)9-6-3/h4H,2H2,1H3,(H,7,8)
InChI Key:	ADUZMHIDLNHECM-UHFFFAOYSA-N
Boiling Point:	267.6 °C at 760 mmHg
Density:	1.44 g/cm³
Appearance:	Solid
MDL:	MFCD11048467
LogP:	-0.32860

Publication Number	Title	Priority Date
WO-2020063613-A1	Method for preparing isoxazoline-containing uracil compound by methylation	20180929
RU-2461547-C1	Method of producing adamant-1-yl-containing 3-r-4,5-dihydroisoxazole-5-carboxylic esters	20110520
WO-2012045124-A1	Bacteria topoisomerase ii inhibiting 2-ethylcarbamoylamino-1, 3-benzothiazol-5-yls	20101008
EP-2558577-A1	Bi-functional complexes and methods for making and using such complexes	20100416
US-2013281324-A1	Bi-functinal complexes and methods for making and using such complexes	20100416

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Related Functional Groups

Isoxazoles

[326829-08-7]
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[1039833-39-0]
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[100189-59-1]
Ethyl 5-(2-pyridyl)-4,5-dihydroisoxazole-3-carboxylate
[33277-15-5]
Ethyl 5-(4-bromophenyl)isoxazole-3-carboxylate
[640291-92-5]
Ethyl 5-(4-fluorophenyl)isoxazole-3-carboxylate
[3209-72-1]
Ethyl 5-methylisoxazole-3-carboxylate

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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:	164
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	129.042593085
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	129.042593085
Rotatable Bond Count:	1
Topological Polar Surface Area:	58.9 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2