N-Boc-2-pyrroleboronic Acid - CAS 135884-31-0

Name: N-Boc-2-pyrroleboronic Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB008255
Product Name:	N-Boc-2-pyrroleboronic Acid
CAS:	135884-31-0
Synonyms:	[1-[(2-methylpropan-2-yl)oxy-oxomethyl]-2-pyrrolyl]boronic acid; [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid

Technical Data

IUPAC Name:	[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid
Description:	N-Boc-2-pyrroleboronic Acid (CAS# 135884-31-0) is a compound useful in organic synthesis.
Molecular Weight:	211.02
Molecular Formula:	C9H14NO4B
Canonical SMILES:	B(C1=CC=CN1C(=O)OC(C)(C)C)(O)O
InChI:	InChI=1S/C9H14BNO4/c1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h4-6,13-14H,1-3H3
InChI Key:	ZWGMJLNXIVRFRJ-UHFFFAOYSA-N
Boiling Point:	361.4 °C at 760 mmHg
Melting Point:	93-98 °C (dec.) (lit.)
Flash Point:	Not applicable
Purity:	≥ 98.0 % (T)
Density:	1.13 g/cm³
Storage:	−20 °C
MDL:	MFCD01318939
LogP:	-0.04890

GHS Hazard Statement:	H302 (11.11%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
21582429	20090306	tert-Butyl 2-borono-1H-pyrrole-1-carboxyl-ate	Acta crystallographica. Section E, Structure reports online
21202573	20080510	tert-Butyl 2-(dihydroxyboryl)pyrrole-1-carboxylate	Acta crystallographica. Section E, Structure reports online
17539689	20070622	Application of a 6pi-1-azatriene electrocyclization strategy to the total synthesis of the marine sponge metabolite ageladine A and biological evaluation of synthetic analogues	The Journal of organic chemistry
16562912	20060330	Total synthesis of ageladine A, an angiogenesis inhibitor from the marine sponge Agelas nakamurai	Organic letters

Complexity:	239
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.1015881
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	211.1015881
Rotatable Bond Count:	3
Topological Polar Surface Area:	71.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0