1-Benzoylpyrrole-3-boronic acid, pinacol ester - ≥95% , CAS No.1256360-12-9

CAS: 1256360-12-9 Cat. No.: B180699 Molecular Weight: 297.2

GRADE & PURITY ≥95%

Synonyms

AKOS015999315 | SB63947 | SCHEMBL14858399 | FT-0712543 | BS-19922 | 1256360-12-9 | Phenyl(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrol-1-yl)methanone | phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]methanone | MFCD1603615

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015999315 | SB63947 | SCHEMBL14858399 | FT-0712543 | BS-19922 | 1256360-12-9 | Phenyl(3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1H-pyrrol-1-yl)methanone | phenyl-[3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)pyrrol-1-yl]methanone | MFCD1603615

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CN(C=C2)C(=O)C3=CC=CC=C3
• IUPAC Name: phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrol-1-yl]methanone
• InChIKey: ODVABAFGSMXFEL-UHFFFAOYSA-N
• INCHI: 1S/C17H20BNO3/c1-16(2)17(3,4)22-18(21-16)14-10-11-19(12-14)15(20)13-8-6-5-7-9-13/h5-12H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(C=C2)C(=O)C3=CC=CC=C3
• Molecular Weight: 297.2
• Reaxy-Rn: 23449528
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23449528&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Substituted pyrroles Heteroaromatic compounds Dioxaborolanes Boronic acid esters 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: Benzoic acid or derivatives - Benzoyl - Substituted pyrrole - Boronic acid ester - 1,3,2-dioxaborolane - Pyrrole - Heteroaromatic compound - Boronic acid derivative - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Oxacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 297.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 297.154 Da
• Monoisotopic Mass: 297.154 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 416.000
• 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

XLogP3