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1-Acetylpyrrole-3-boronic acid, pinacol ester - 96%, high purity , CAS No.1174718-91-2

COA

Grade & Purity:

≥96%

Cas Number: 1174718-91-2
Molecular Weight: 235.1
PubChem CID: 53217229

In stock

Item Number

A179834

Grouped product items
SKU	Size	Availability	Price	Qty
A179834-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,803.90
A179834-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,863.90

Basic Description

Synonyms	1174718-91-2 \| 1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-1-yl)ethanone \| 1-ACETYLPYRROLE-3-BORONIC ACID, PINACOL ESTER \| 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]ethanone \| 1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)
Specifications & Purity	≥96%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrroles
    - Subclass Substituted pyrroles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrroles
Subclass	Substituted pyrroles
Intermediate Tree Nodes	Not available
Direct Parent	Substituted pyrroles
Alternative Parents	Heteroaromatic compounds Dioxaborolanes Boronic acid esters Acetamides Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Substituted pyrrole - Boronic acid ester - 1,3,2-dioxaborolane - Acetamide - Heteroaromatic compound - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]ethanone
INCHI	InChI=1S/C12H18BNO3/c1-9(15)14-7-6-10(8-14)13-16-11(2,3)12(4,5)17-13/h6-8H,1-5H3
InChIKey	FDBYQQRPZJRMTM-UHFFFAOYSA-N
Smiles	B1(OC(C(O1)(C)C)(C)C)C2=CN(C=C2)C(=O)C
Isomeric SMILES	B1(OC(C(O1)(C)C)(C)C)C2=CN(C=C2)C(=O)C
PubChem CID	53217229
Molecular Weight	235.1

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	235.090 g/mol
XLogP3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	235.138 Da
Monoisotopic Mass	235.138 Da
Topological Polar Surface Area	40.500 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	314.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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