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(5-(Methoxycarbonyl)-1H-pyrrol-2-yl)boronic acid(contains varying amounts of Anhydride) - 98%, high purity , CAS No.1217500-64-5
Basic Description
Synonyms
1217500-64-5 | D92871 | 5-(METHOXYCARBONYL)-1H-PYRROL-2-YLBORONIC ACID | (5-(Methoxycarbonyl)-1H-pyrrol-2-yl)boronic acid | BCP17117 | (5-methoxycarbonyl-1H-pyrrol-2-yl)boronic acid | 5-(METHOXYCARBONYL)PYRROLE-2-BORONIC ACID | DTXSID90681544 | (5-(Methox
Specifications & Purity
≥98%
Storage Temp
Store at -20°C,Argon charged
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrroles
Subclass
Pyrrole carboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Pyrrole carboxylic acids and derivatives
Alternative Parents
Substituted pyrroles Methyl esters Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Methyl ester - Heteroaromatic compound - Boronic acid derivative - Carboxylic acid ester - Boronic acid - Azacycle - Organic metalloid salt - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof).
External Descriptors
Not available
Data sources
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.
Names and Identifiers
IUPAC Name
(5-methoxycarbonyl-1H-pyrrol-2-yl)boronic acid
INCHI
InChI=1S/C6H8BNO4/c1-12-6(9)4-2-3-5(8-4)7(10)11/h2-3,8,10-11H,1H3
InChIKey
OERJCWGVVLKNIL-UHFFFAOYSA-N
Smiles
B(C1=CC=C(N1)C(=O)OC)(O)O
Isomeric SMILES
B(C1=CC=C(N1)C(=O)OC)(O)O
Molecular Weight
168.94
Reaxy-Rn
39118318
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39118318&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
168.950 g/mol
XLogP3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
169.055 Da
Monoisotopic Mass
169.055 Da
Topological Polar Surface Area
82.600 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
175.000
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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I2313523