1-Acetyl-5-bromoindoline - CAS 22190-38-1

Catalog:	BB017445
Product Name:	1-Acetyl-5-bromoindoline
CAS:	22190-38-1
Synonyms:	1-(5-bromo-2,3-dihydroindol-1-yl)ethanone

Technical Data

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Computed Properties

IUPAC Name:	1-(5-bromo-2,3-dihydroindol-1-yl)ethanone
Description:	1-Acetyl-5-bromoindoline (CAS# 22190-38-1) is a useful research chemical.
Molecular Weight:	240.10
Molecular Formula:	C10H10BrNO
Canonical SMILES:	CC(=O)N1CCC2=C1C=CC(=C2)Br
InChI:	InChI=1S/C10H10BrNO/c1-7(13)12-5-4-8-6-9(11)2-3-10(8)12/h2-3,6H,4-5H2,1H3
InChI Key:	WQKQAIXOTCPWFE-UHFFFAOYSA-N
Boiling Point:	423.6 °C at 760 mmHg
Melting Point:	119-122 °C
Purity:	95 %
Density:	1.529 g/cm³
Storage:	-20 °C
MDL:	MFCD00056017
LogP:	2.42310

Publication Number	Title	Priority Date
WO-2021093795-A1	Rock inhibitor, preparation method therefor and use thereof	20191115
US-2021094941-A1	Antimalarial Hexahydropyrimidine Analogues	20180406
CA-3080623-A1	Compound having erk kinase inhibitory activity and use thereof	20170930
WO-2019062949-A1	COMPOUND HAVING KINASE ERK INHIBITORY ACTIVITY AND USE THEREOF	20170930
BR-112020006294-A2	compound with erk kinase inhibitory activity and its use	20170930

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Related Functional Groups

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[927181-98-4]
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[32996-16-0]
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GHS Hazard Statement:	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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	219
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	238.99458
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	238.99458
Rotatable Bond Count:	0
Topological Polar Surface Area:	20.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2