2-Methoxy-5-(morpholinomethyl)phenylboronic acid - ≥98% , CAS No.1334321-26-4

CAS: 1334321-26-4 Cat. No.: M1029302 Peso molecular: 251.08 PubChem CID: 42609710

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B(C1=C(C=CC(=C1)CN2CCOCC2)OC)(O)O
• IUPAC Name: [2-methoxy-5-(morpholin-4-ylmethyl)phenyl]boronic acid
• InChIKey: PBBRXVQPCDQGJN-UHFFFAOYSA-N
• INCHI: 1S/C12H18BNO4/c1-17-12-3-2-10(8-11(12)13(15)16)9-14-4-6-18-7-5-14/h2-3,8,15-16H,4-7,9H2,1H3
• Isómeros SMILES: B(C1=C(C=CC(=C1)CN2CCOCC2)OC)(O)O
• PubChem CID: 42609710
• Peso molecular: 251.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Aralkylamines Alkyl aryl ethers Morpholines Trialkylamines Boronic acids Oxacyclic compounds Organic metalloid salts Dialkyl ethers Azacyclic compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Methoxybenzene - Phenoxy compound - Aralkylamine - Alkyl aryl ether - Morpholine - Oxazinane - Boronic acid derivative - Boronic acid - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Organic metalloid salt - Dialkyl ether - Ether - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Propiedades químicas y físicas

• Peso molecular: 251.090 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 251.133 Da
• Monoisotopic Mass: 251.133 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 248.000
• 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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