2,2-Dimethyl-1-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)propan-1-one , CAS No.1222533-83-6

CAS: 1222533-83-6 Cat. No.: D166577 Molecular Weight: 344.26

Synonyms

1-Propanone, 1-[3,4-dihydro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridin-1(2H)-yl]-2,2-dimethyl- | 2,2-Dimethyl-1-(6-(4,4,5,5-tetramethyl-1,3,2-dioxa borolan-2-yl)-3,4-dihydro-1,8-naphthyridin-1(2H)- | MFCD16628242 | 2,2-Dimethyl-1-[6-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Propanone, 1-[3, 4-dihydro-6-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1, 8-naphthyridin-1(2H)-yl]-2, 2-dimethyl- | 2, 2-Dimethyl-1-(6-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxa borolan-2-yl)-3, 4-dihydro-1, 8-naphthyridin-1(2H)- | MFCD16628242 | 2, 2-Dimethyl-1-[6-

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(N=C2)N(CCC3)C(=O)C(C)(C)C
• IUPAC Name: 2,2-dimethyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]propan-1-one
• InChIKey: LVERYMRCXQZLII-UHFFFAOYSA-N
• INCHI: 1S/C19H29BN2O3/c1-17(2,3)16(23)22-10-8-9-13-11-14(12-21-15(13)22)20-24-18(4,5)19(6,7)25-20/h11-12H,8-10H2,1-7H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(N=C2)N(CCC3)C(=O)C(C)(C)C
• WGK Germany: 3
• Molecular Weight: 344.26
• Reaxy-Rn: 58294546
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=58294546&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridines
• Alternative Parents: Pyridines and derivatives Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Dioxaborolanes Boronic acid esters Tertiary amines Amino acids and derivatives Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine - Pyridine - Imidolactam - Boronic acid ester - Heteroaromatic compound - 1,3,2-dioxaborolane - Tertiary carboxylic acid amide - Amino acid or derivatives - Boronic acid derivative - Carboxamide group - Tertiary amine - Carboxylic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen 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: 344.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 344.227 Da
• Monoisotopic Mass: 344.227 Da
• Topological Polar Surface Area: 51.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 513.000
• 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

XLogP3