5-Amino-3-(4-methoxyphenyl)isoxazole - CAS 86685-98-5

Catalog:	BB038029
Product Name:	5-Amino-3-(4-methoxyphenyl)isoxazole
CAS:	86685-98-5
Synonyms:	3-(4-methoxyphenyl)-1,2-oxazol-5-amine

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Computed Properties

IUPAC Name:	3-(4-methoxyphenyl)-1,2-oxazol-5-amine
Description:	5-Amino-3-(4-methoxyphenyl)isoxazole (CAS# 86685-98-5) is used to prepare and study human carbonic anhydrase inhibitory activity of isoxazole-based primary mono- and bis-sulfonamides.
Molecular Weight:	190.20
Molecular Formula:	C10H10N2O2
Canonical SMILES:	COC1=CC=C(C=C1)C2=NOC(=C2)N
InChI:	InChI=1S/C10H10N2O2/c1-13-8-4-2-7(3-5-8)9-6-10(11)14-12-9/h2-6H,11H2,1H3
InChI Key:	PHOQFLXRNUDPHQ-UHFFFAOYSA-N
Boiling Point:	409.8 °C at 760 mmHg
Density:	1.211 g/cm³
Appearance:	Solid
MDL:	MFCD03407397
LogP:	2.51360

Publication Number	Title	Priority Date
WO-2021097352-A1	Isoxazole derivatives targeting tacc3 as anticancer agents	20191114
WO-2020018039-A2	Highly potent tacc3 inhibitor as a novel anticancer drug candidate	20180525
CN-112469414-A	Highly potent TACC3 inhibitor as novel candidate anticancer drug	20180525
EP-3801529-A2	Highly potent tacc3 inhibitor as a novel anticancer drug candidate	20180525
KR-20210016397-A	As a new anticancer drug candidate, a very potent TACC3 inhibitor	20180525

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Related Functional Groups

Isoxazoles

[712347-12-1]
3-(2-Chloro-6-fluorophenyl)-4,5-dihydroisoxazole-5-carboxylic acid
[473253-40-6]
3-(4-Methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid
[903131-45-3]
5-(Boc-aminomethyl)-3-bromoisoxazole
[326829-08-7]
3-Chloro-5,5-dimethyl-4,5-dihydroisoxazole
[1039833-39-0]
3-Cyclobutylisoxazol-5-amine
[126085-91-4]
Ethyl-5-(tributylstannyl)isoxazole-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:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	190.074227566
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	190.074227566
Rotatable Bond Count:	2
Topological Polar Surface Area:	61.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7