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· · COA & SDS すべての製品に適用 · 在庫品は当日出荷 Etiracetam - ≥99% , CAS No.33996-58-6 名前と識別子 カノニカル・スマイル
CCC(C(=O)N)N1CCCC1=O
IUPAC Name
2-(2-oxopyrrolidin-1-yl)butanamide
InChIKey
HPHUVLMMVZITSG-UHFFFAOYSA-N
INCHI
1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)
異性体SMILES
CCC(C(=O)N)N1CCCC1=O
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1529106&ln=
詳細データ Taxonomic Classification Kingdom Organic compounds Superclass Organic acids and derivatives 分類 Carboxylic acids and derivatives Subclass Amino acids, peptides, and analogues Intermediate Tree Nodes Amino acids and derivatives Direct Parent Alpha amino acids and derivatives Alternative Parents Pyrrolidine-2-ones N-alkylpyrrolidines Fatty amides Tertiary carboxylic acid amides Primary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Molecular Framework Aliphatic heteromonocyclic compounds Substituents Alpha-amino acid or derivatives - Fatty amide - Pyrrolidone - 2-pyrrolidone - Fatty acyl - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Primary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound 説明 This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 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.
3 D構造 関連ターゲット（人間） 関連ターゲット（非人間） 作用メカニズム 証明書（CoA、COO、BSE/TSEと分析図） 化学的性質と物理的性質 分子量 170.210 g/mol XLogP3 -0.300 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2 Rotatable Bond Count 3 Exact Mass 170.106 Da Monoisotopic Mass 170.106 Da Topological Polar Surface Area 63.400 Ų Heavy Atom Count 12 Formal Charge 0 Complexity 203.000 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 1
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