Barucainide - ≥95% , CAS No.79784-22-8

CAS: 79784-22-8 Cat. No.: B1045684 分子式: C₂₂H₃₀N₂O₂ 分子量: 354.49 PubChem CID: 146795

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC1=C(C2=C(COC2)C(=N1)CC3=CC=CC=C3)OCCCCNC(C)C
• IUPAC Name: 4-[(4-benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-propan-2-ylbutan-1-amine
• InChIKey: KXSKBNFNSAMNEZ-UHFFFAOYSA-N
• INCHI: 1S/C22H30N2O2/c1-16(2)23-11-7-8-12-26-22-17(3)24-21(19-14-25-15-20(19)22)13-18-9-5-4-6-10-18/h4-6,9-10,16,23H,7-8,11-15H2,1-3H3
• 異性体SMILES: CC1=C(C2=C(COC2)C(=N1)CC3=CC=CC=C3)OCCCCNC(C)C
• PubChem CID: 146795
• 分子量: 354.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Methylpyridines Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Methylpyridine - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Dialkyl ether - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• 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

化学的性質と物理的性質

• 分子量: 354.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 354.231 Da
• Monoisotopic Mass: 354.231 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 398.000
• 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