3-Phenylisoxazole-5-carboxaldehyde - CAS 72418-40-7

Name: 3-Phenylisoxazole-5-carboxaldehyde
Brand: BOC Sciences
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Catalog:	BB034619
Product Name:	3-Phenylisoxazole-5-carboxaldehyde
CAS:	72418-40-7
Synonyms:	3-phenyl-1,2-oxazole-5-carbaldehyde

Technical Data

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Computed Properties

IUPAC Name:	3-phenyl-1,2-oxazole-5-carbaldehyde
Description:	3-Phenylisoxazole-5-carboxaldehyde (CAS# 72418-40-7) is a useful research chemical.
Molecular Weight:	173.17
Molecular Formula:	C10H7NO2
Canonical SMILES:	C1=CC=C(C=C1)C2=NOC(=C2)C=O
InChI:	InChI=1S/C10H7NO2/c12-7-9-6-10(11-13-9)8-4-2-1-3-5-8/h1-7H
InChI Key:	SZXMDUKWIYIKKS-UHFFFAOYSA-N
Boiling Point:	361.5 °C at 760 mmHg
Density:	1.216 g/cm³
MDL:	MFCD09817543
LogP:	2.15410

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2019138107-A1	Inhibitors of indoleamine 2,3-dioxygenase and/or tryptophan 2,3-dioxygenase	20180115
CN-111601810-A	Inhibitors of indoleamine 2, 3-dioxygenase and/or tryptophan 2, 3-dioxygenase	20180115
EP-3740493-A1	Inhibitors of indoleamine 2,3-dioxygenase and/or tryptophan 2,3-dioxygenase	20180115
US-2020405696-A1	Inhibitors of indoleamine 2,3-dioxygenase and/or tryptophan 2,3-dioxygenase	20180115
US-2020262828-A1	Compounds and uses thereof	20171024

Complexity:	178
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	173.047678466
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	173.047678466
Rotatable Bond Count:	2
Topological Polar Surface Area:	43.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8