(3-Methoxy-4-morpholinophenyl)boronic acid - ≥98% , CAS No.1228182-92-0

CAS: 1228182-92-0 Cat. No.: M993830 Molecular Weight: 237.06 PubChem CID: 91825783

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=C(C=C1)N2CCOCC2)OC)(O)O
• IUPAC Name: (3-methoxy-4-morpholin-4-ylphenyl)boronic acid
• InChIKey: UCXBEBDWDXBCJU-UHFFFAOYSA-N
• INCHI: 1S/C11H16BNO4/c1-16-11-8-9(12(14)15)2-3-10(11)13-4-6-17-7-5-13/h2-3,8,14-15H,4-7H2,1H3
• Isomeric SMILES: B(C1=CC(=C(C=C1)N2CCOCC2)OC)(O)O
• PubChem CID: 91825783
• Molecular Weight: 237.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Alkyl aryl ethers Boronic acids Oxacyclic compounds Organic metalloid salts Dialkyl ethers Azacyclic compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Methoxyaniline - Aminophenyl ether - Anisole - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Boronic acid - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Dialkyl ether - Ether - Organic oxygen compound - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 237.060 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 237.117 Da
• Monoisotopic Mass: 237.117 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 236.000
• 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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