(4-(1,4-Dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl)boronic acid - ≥98% , CAS No.1704073-94-8

CAS: 1704073-94-8 Cat. No.: D995282 Molecular Weight: 277.130

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)CN2CCC3(CC2)OCCO3)(O)O
• IUPAC Name: [4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid
• InChIKey: JKIZTNBKBGWIAF-UHFFFAOYSA-N
• INCHI: 1S/C14H20BNO4/c17-15(18)13-3-1-12(2-4-13)11-16-7-5-14(6-8-16)19-9-10-20-14/h1-4,17-18H,5-11H2
• Molecular Weight: 277.130

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Azaspirodecane derivatives Phenylmethylamines Benzylamines Ketals Aralkylamines 1,3-dioxolanes Trialkylamines Boronic acids Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Azaspirodecane - Benzylamine - Phenylmethylamine - Ketal - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Meta-dioxolane - Tertiary aliphatic amine - Tertiary amine - Boronic acid derivative - Boronic acid - Oxacycle - Azacycle - Acetal - Organic metalloid salt - Hydrocarbon derivative - Organic oxygen compound - Organic metalloid moeity - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 277.130 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 277.149 Da
• Monoisotopic Mass: 277.149 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 304.000
• 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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