(E)-Methyl 3-(8-pivaloyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylate , CAS No.1222533-81-4

CAS: 1222533-81-4 Cat. No.: E166576 Molecular Weight: 302.37 PubChem CID: 49761603

Synonyms

Methyl (2E)-3-[8-(2,2-dimethylpropanoyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]prop-2-enoate | AKOS015837646 | (E)-Methyl 3-(8-pivaloyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylate, AldrichCPR | methyl (E)-3-[8-(2,2-dimethylpropanoyl)-6,7-dihydro-

Storage

Room temperature

Shipped In

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Specifications

Synonyms

Methyl (2E)-3-[8-(2, 2-dimethylpropanoyl)-5, 6, 7, 8-tetrahydro-1, 8-naphthyridin-3-yl]prop-2-enoate | AKOS015837646 | (E)-Methyl 3-(8-pivaloyl-5, 6, 7, 8-tetrahydro-1, 8-naphthyridin-3-yl)acrylate, AldrichCPR | methyl (E)-3-[8-(2, 2-dimethylpropanoyl)-6, 7-dihydro-

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(=O)N1CCCC2=C1N=CC(=C2)C=CC(=O)OC
• IUPAC Name: methyl (E)-3-[8-(2,2-dimethylpropanoyl)-6,7-dihydro-5H-1,8-naphthyridin-3-yl]prop-2-enoate
• InChIKey: BQVQCJGHSIKDMY-BQYQJAHWSA-N
• INCHI: 1S/C17H22N2O3/c1-17(2,3)16(21)19-9-5-6-13-10-12(11-18-15(13)19)7-8-14(20)22-4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+
• Isomeric SMILES: CC(C)(C)C(=O)N1CCCC2=C1N=CC(=C2)/C=C/C(=O)OC
• WGK Germany: 3
• PubChem CID: 49761603
• Molecular Weight: 302.37

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: Fatty acid esters Pyridines and derivatives Imidolactams Tertiary carboxylic acid amides Methyl esters Heteroaromatic compounds Enoate esters Tertiary amines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine - Fatty acid ester - Pyridine - Fatty acyl - Imidolactam - Tertiary carboxylic acid amide - Heteroaromatic compound - Methyl ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Tertiary amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organic oxide - Carbonyl group - Hydrocarbon derivative - 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: 302.370 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 302.163 Da
• Monoisotopic Mass: 302.163 Da
• Topological Polar Surface Area: 59.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 453.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1