Methyl 1-Oxoisoindoline-5-carboxylate - CAS 926307-72-4

Catalog:	BB040591
Product Name:	Methyl 1-Oxoisoindoline-5-carboxylate
CAS:	926307-72-4
Synonyms:	1-oxo-2,3-dihydroisoindole-5-carboxylic acid methyl ester; methyl 1-oxo-2,3-dihydroisoindole-5-carboxylate

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Computed Properties

IUPAC Name:	methyl 1-oxo-2,3-dihydroisoindole-5-carboxylate
Description:	Methyl 1-Oxoisoindoline-5-carboxylate (CAS# 926307-72-4) is a useful research chemical.
Molecular Weight:	191.18
Molecular Formula:	C10H9NO3
Canonical SMILES:	COC(=O)C1=CC2=C(C=C1)C(=O)NC2
InChI:	InChI=1S/C10H9NO3/c1-14-10(13)6-2-3-8-7(4-6)5-11-9(8)12/h2-4H,5H2,1H3,(H,11,12)
InChI Key:	UPFFKPZXJRBTDT-UHFFFAOYSA-N
MDL:	MFCD13177815
LogP:	0.72700

Publication Number	Title	Priority Date
AU-2017380282-A1	Pyran derivatives as cyp11a1 (cytochrome p450 monooxygenase 11a1) inhibitors	20161222
BR-112019012906-A2	pyran derivatives as cyp11a1 inhibitors (cytochrome p450 monooxygenase 11a1)	20161222
CA-3047370-A1	Pyran dervatives as cyp11a1 (cytochrome p450 monooxygenase 11a1) inhibitors	20161222
EP-3558981-A1	Pyran dervatives as cyp11a1 (cytochrome p450 monooxygenase 11a1) inhibitors	20161222
JP-2020502229-A	Pyran derivatives as CYP11A1 (cytochrome P450 monooxygenase 11A1) inhibitors	20161222

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Related Functional Groups

Carbonyl Compounds

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1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

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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+P312, P304+P340, P312, P322, P330, P363, 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