(3-(Thiomorpholine-4-carbonyl)phenyl)boronic acid - ≥98% , CAS No.850567-37-2

CAS: 850567-37-2 Cat. No.: P732023 Molecular Weight: 251.11 EC Number: 640-452-1 PubChem CID: 44119535

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC=C1)C(=O)N2CCSCC2)(O)O
• IUPAC Name: [3-(thiomorpholine-4-carbonyl)phenyl]boronic acid
• InChIKey: KBUOGQLZRICCMV-UHFFFAOYSA-N
• INCHI: 1S/C11H14BNO3S/c14-11(13-4-6-17-7-5-13)9-2-1-3-10(8-9)12(15)16/h1-3,8,15-16H,4-7H2
• Isomeric SMILES: B(C1=CC(=CC=C1)C(=O)N2CCSCC2)(O)O
• PubChem CID: 44119535
• Molecular Weight: 251.11

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: Benzamides
• Alternative Parents: Benzoyl derivatives Thiomorpholines Tertiary carboxylic acid amides Tertiary amines Boronic acids Amino acids and derivatives Organic metalloid salts Dialkylthioethers Azacyclic compounds Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - 1,4-thiazinane - Tertiary carboxylic acid amide - Amino acid or derivatives - Boronic acid derivative - Boronic acid - Carboxamide group - Tertiary amine - Thioether - Carboxylic acid derivative - Dialkylthioether - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido 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: 251.110 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 251.079 Da
• Monoisotopic Mass: 251.079 Da
• Topological Polar Surface Area: 86.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 271.000
• 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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