Methyl 3-Oxoisoindoline-5-carboxylate - CAS 954239-52-2

Catalog:	BB041718
Product Name:	Methyl 3-Oxoisoindoline-5-carboxylate
CAS:	954239-52-2
Synonyms:	3-oxo-1,2-dihydroisoindole-5-carboxylic acid methyl ester; methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate
Description:	Methyl 3-Oxoisoindoline-5-carboxylate (CAS# 954239-52-2) is a useful research chemical.
Molecular Weight:	191.18
Molecular Formula:	C10H9NO3
Canonical SMILES:	COC(=O)C1=CC2=C(CNC2=O)C=C1
InChI:	InChI=1S/C10H9NO3/c1-14-10(13)6-2-3-7-5-11-9(12)8(7)4-6/h2-4H,5H2,1H3,(H,11,12)
InChI Key:	FOUXXPLZXKYJRB-UHFFFAOYSA-N
LogP:	0.72700

Publication Number	Title	Priority Date
CN-111094292-A	Pyrazolo [1,5a ] pyrimidine derivatives as IRAK4 modulators	20170621
US-10450301-B2	Apoptosis signal-regulating kinase 1 inhibitors and methods of use thereof	20170525
US-2018362503-A1	Apoptosis signal-regulating kinase 1 inhibitors and methods of use thereof	20170525
WO-2018218051-A1	Apoptosis signal-regulating kinase 1 inhibitors and methods of use thereof	20170525
US-2021087167-A1	Ask1 inhibitor compounds and uses thereof	20170405

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[1427004-19-0]
DBCO-PEG4-NHS ester
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	264
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.058243149
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	191.058243149
Rotatable Bond Count:	2
Topological Polar Surface Area:	55.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6