4-Fluoro-7-methylisatin - CAS 668-24-6

Catalog:	BB033106
Product Name:	4-Fluoro-7-methylisatin
CAS:	668-24-6
Synonyms:	4-fluoro-7-methyl-1H-indole-2,3-dione; 4-fluoro-7-methyl-1H-indole-2,3-dione

Technical Data

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Computed Properties

IUPAC Name:	4-fluoro-7-methyl-1H-indole-2,3-dione
Description:	4-Fluoro-7-methylisatin (CAS# 668-24-6) is a useful research chemical.
Molecular Weight:	179.15
Molecular Formula:	C9H6FNO2
Canonical SMILES:	CC1=C2C(=C(C=C1)F)C(=O)C(=O)N2
InChI:	InChI=1S/C9H6FNO2/c1-4-2-3-5(10)6-7(4)11-9(13)8(6)12/h2-3H,1H3,(H,11,12,13)
InChI Key:	GMOIUCVMHIKMDC-UHFFFAOYSA-N
Density:	1.399 g/cm³
MDL:	MFCD06409071
LogP:	1.40690

Publication Number	Title	Priority Date
US-10562891-B2	Quinazolinones as PARP14 inhibitors	20171221
US-2019194174-A1	Quinazolinones as parp14 inhibitors	20171221
WO-2019126443-A1	Quinazolinones as parp14 inhibitors	20171221
AU-2018392616-A1	Quinazolinones as PARP14 inhibitors	20171221
BR-112020012197-A2	quinazolinones as parp14 inhibitors	20171221

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Carbonyl Compounds

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	266
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.0382566
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	179.0382566
Rotatable Bond Count:	0
Topological Polar Surface Area:	46.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2