N-(3-Bromopropyl)phthalimide - CAS 5460-29-7

Name: N-(3-Bromopropyl)phthalimide
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB028731
Product Name:	N-(3-Bromopropyl)phthalimide
CAS:	5460-29-7
Synonyms:	2-(3-bromopropyl)isoindole-1,3-dione

Technical Data

IUPAC Name:	2-(3-bromopropyl)isoindole-1,3-dione
Description:	N-(3-Bromopropyl)phthalimide (CAS# 5460-29-7) is used in synthesis of several organic compounds including that of flavonoid derivatives which act as selective ABCC1 modulators with potential use as pharmacological tools for investigation of the role of ABCC1. It is also used in the synthesis of Hederagenin which is a triterpene template for the development of new antitumor compounds.
Molecular Weight:	268.11
Molecular Formula:	C11H10BrNO2
Canonical SMILES:	C1=CC=C2C(=C1)C(=O)N(C2=O)CCCBr
InChI:	InChI=1S/C11H10BrNO2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,6-7H2
InChI Key:	VKJCJJYNVIYVQR-UHFFFAOYSA-N
Boiling Point:	361.4 °C at 760 mmHg
Density:	1.578 g/cm³
MDL:	MFCD00005904
LogP:	2.00550

GHS Hazard Statement:	H302 (50%): 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

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PMID	Publication Date	Title	Journal
24378967	20131227	Synthesis of novel 2-(substituted amino)alkylthiopyrimidin-4(3H)-ones as potential antimicrobial agents	Molecules (Basel, Switzerland)
22091154	20110801	1,3-Bis[3-(1,3-dioxoisoindolin-2-yl)prop-yl]-1H-anthra[1,2-d]imidazole-2,6,11(3H)-trione	Acta crystallographica. Section E, Structure reports online
21578260	20091003	2-(3-Bromo-prop-yl)isoindoline-1,3-dione	Acta crystallographica. Section E, Structure reports online
19209891	20090312	New insights into the design of inhibitors of human S-adenosylmethionine decarboxylase: studies of adenine C8 substitution in structural analogues of S-adenosylmethionine	Journal of medicinal chemistry

Complexity:	256
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	266.98949
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	266.98949
Rotatable Bond Count:	3
Topological Polar Surface Area:	37.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6