5-bromoisoindoline - CAS 127168-84-7

Catalog:	BB006736
Product Name:	5-bromoisoindoline
CAS:	127168-84-7
Synonyms:	5-bromo-2,3-dihydro-1H-isoindole; 5-bromo-2,3-dihydro-1H-isoindole

Technical Data

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Computed Properties

IUPAC Name:	5-bromo-2,3-dihydro-1H-isoindole
Description:	5-bromoisoindoline (CAS# 127168-84-7) is an intermediate used in the synthesis of 2,3-dihydro-1H-isoindoles with high affinity and selectivity for dopamine D3 receptor.
Molecular Weight:	198.06
Molecular Formula:	C8H8BrN
Canonical SMILES:	C1C2=C(CN1)C=C(C=C2)Br
InChI:	InChI=1S/C8H8BrN/c9-8-2-1-6-4-10-5-7(6)3-8/h1-3,10H,4-5H2
InChI Key:	KJCXRORGYAHAAH-UHFFFAOYSA-N
Boiling Point:	253.4±40.0 °C at 760 mmHg
Density:	1.5±0.1 g/cm³
MDL:	MFCD08234718
LogP:	2.38110

Publication Number	Title	Priority Date
WO-2021120890-A1	Pyrazolyl derivatives useful as anti-cancer agents	20191220
WO-2021124222-A1	Pyrazolyl derivatives useful as anti-cancer agents	20191220
WO-2021127356-A1	Substituted Bicyclic and Tricyclic Ureas and Amides, Analogues Thereof, and Methods Using Same	20191220
WO-2021093795-A1	Rock inhibitor, preparation method therefor and use thereof	20191115
CN-111909138-A	Compounds that inhibit TDG activity	20190509

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Related Functional Groups

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2-(2-(Vinyloxy)ethoxy)isoindoline-1,3-dione

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.98401
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	196.98401
Rotatable Bond Count:	0
Topological Polar Surface Area:	12 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6