N-Boc-pyrrole - CAS 5176-27-2

Catalog:	BB027578
Product Name:	N-Boc-pyrrole
CAS:	5176-27-2
Synonyms:	tert-butyl pyrrole-1-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl pyrrole-1-carboxylate
Description:	N-Boc-pyrrole (CAS# 5176-27-2) is an intermediate in the synthesis of pyrrole derived anti-cancer Agent.
Molecular Weight:	167.21
Molecular Formula:	C9H13NO2
Canonical SMILES:	CC(C)(C)OC(=O)N1C=CC=C1
InChI:	InChI=1S/C9H13NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H,1-3H3
InChI Key:	IZPYBIJFRFWRPR-UHFFFAOYSA-N
Boiling Point:	91-92 °C
Purity:	98 %
Density:	1 g/cm³
MDL:	MFCD00209559
LogP:	2.27130

Publication Number	Title	Priority Date
CN-112358493-A	Micromolecular photothermal reagent based on boron-fluorine complex and preparation method and application thereof	20201116
CN-111960983-A	N-methyl-3- (1-methylpyrrolidine-3-yl) propyl-1-amine and synthetic method thereof	20200831
WO-2021139599-A1	RORÎ³T INHIBITOR, PREPARATION METHOD THEREFOR AND USE THEREOF	20200106
WO-2021138315-A1	Compounds and compositions for treating cns disorders	20200103
CN-111099986-A	Hydrogenation process	20191213

PMID	Publication Date	Title	Journal
17994682	20071213	Synthesis and nicotinic acetylcholine receptor binding properties of bridged and fused ring analogues of epibatidine	Journal of medicinal chemistry
17194089	20070105	Ethynyl-linked (pyreno)pyrrole-naphthyridine and aniline-naphthyridine molecules as fluorescent sensors of guanine via multiple hydrogen bondings	The Journal of organic chemistry
17549705	20070101	Partial reduction of pyrroles: application to natural product synthesis	Chemical record (New York, N.Y.)
16455259	20060601	Synthesis and radiosynthesis of [(18)F]FPhEP, a novel alpha(4)beta(2)-selective, epibatidine-based antagonist for PET imaging of nicotinic acetylcholine receptors	Bioorganic & medicinal chemistry
16122251	20050902	A noncarbohydrate based approach to polyhydroxylated pyrrolidizines: total syntheses of the natural products hyacinthacine A1 and 1-epiaustraline	The Journal of organic chemistry

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Related Functional Groups

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[31894-56-1]
Ethyl 5-methyl-3-(thiophen-2-yl)-1H-pyrrole-2-carboxylate
[473401-82-0]
1-(tert-Butyl) 2,5-dimethyl 1H-pyrrole-1,2,5-tricarboxylate
[17106-15-9]
5-Acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
[68471-57-8]
N-Benzyloxycarbonyl-2,3-dihydropyrrole

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	166
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.094628657
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	167.094628657
Rotatable Bond Count:	2
Topological Polar Surface Area:	31.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9