6-(Morpholinomethyl)pyridin-3-ylboronic acid - ≥95% , CAS No.934505-32-5

CAS: 934505-32-5 Cat. No.: M188388 Molecular Weight: 222

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CN=C(C=C1)CN2CCOCC2)(O)O
• IUPAC Name: [6-(morpholin-4-ylmethyl)pyridin-3-yl]boronic acid
• InChIKey: PSDSQGMVBVHHCL-UHFFFAOYSA-N
• INCHI: 1S/C10H15BN2O3/c14-11(15)9-1-2-10(12-7-9)8-13-3-5-16-6-4-13/h1-2,7,14-15H,3-6,8H2
• Isomeric SMILES: B(C1=CN=C(C=C1)CN2CCOCC2)(O)O
• Molecular Weight: 222
• Reaxy-Rn: 15483941
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15483941&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass 2-pyridylmethylamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: 2-pyridylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-pyridylmethylamines
• Alternative Parents: Aralkylamines Morpholines Heteroaromatic compounds Trialkylamines Boronic acids Oxacyclic compounds Organic metalloid salts Dialkyl ethers Azacyclic compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-pyridylmethylamine - Aralkylamine - Morpholine - Oxazinane - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic metalloid salt - Organic metalloid moeity - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-pyridylmethylamines. These are aromatic heterocyclic compounds contaning a pyridine ring which is substituted at the 2-position with a methylamine.
• 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: 222.050 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 222.118 Da
• Monoisotopic Mass: 222.118 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 212.000
• 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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