CID 47000710 - ≥98% , CAS No.1177292-63-5

CAS: 1177292-63-5 Cat. No.: C989467 分子式: C₁₁H₁₅ClN₂O₂ 分子量: 242.700

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

カノニカル・スマイル

COC1=CC=C(C=C1)N2CC(CC2=O)N.Cl

IUPAC Name

4-amino-1-(4-methoxyphenyl)pyrrolidin-2-one;hydrochloride

InChIKey

WAQBUTULEPOJRF-UHFFFAOYSA-N

INCHI

1S/C11H14N2O2.ClH/c1-15-10-4-2-9(3-5-10)13-7-8(12)6-11(13)14;/h2-5,8H,6-7,12H2,1H3;1H

分子量

242.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Beta amino acids and derivatives Methoxyanilines Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Tertiary amines Lactams Azacyclic compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - 1-phenylpyrrolidine - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrole - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Ether - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Hydrochloride - Primary amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 242.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 242.082 Da
• Monoisotopic Mass: 242.082 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 237.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3