Isovaleramide - Moligand™, ≥95% , CAS No.541-46-8

CAS: 541-46-8 Cat. No.: I276018 分子式: C₅H₁₁NO 分子量: 101.15 EC番号: 208-781-1

GRADE & PURITY Moligand™, ≥95%

Synonyms

BRN 1740789 | NFS1776 | NFS-1776 | HMS3264B03 | 9CP4KB634M | NPS-1776 | SCHEMBL9641 | A870532 | Isovaleramide [USAN] | Isopentanamide | BCP05941 | FT-0627531 | ISOVALERAMIDE | AB01563345_02 | HY-B1229 | AKOS008937702 | D04637 | J-512895 | CCG-213627 | EIN

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

概要

Product Describtion:

Isovaleramide is an anticonvulsant molecule isolated from Valeriana pavonii, which can inhibit the liver alcohol dehydrogenases.

Specifications

同義語

BRN 1740789 | NFS1776 | NFS-1776 | HMS3264B03 | 9CP4KB634M | NPS-1776 | SCHEMBL9641 | A870532 | Isovaleramide [USAN] | Isopentanamide | BCP05941 | FT-0627531 | ISOVALERAMIDE | AB01563345_02 | HY-B1229 | AKOS008937702 | D04637 | J-512895 | CCG-213627 | EIN

仕様と純度

Moligand™, ≥95%

生化学的・生理学的メカニズム

Anticonvulsant molecule originally isolated from Valeriana pavonii. Non-competitive liver alcohol dehydrogenase inhibitor. Allosteric modulator of the GABA A receptor.

保管条件

Room temperature,Argon charged,Desiccated

入荷

Normal

等級

Moligand™

注

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC(C)CC(=O)N
• IUPAC Name: 3-methylbutanamide
• InChIKey: SANOUVWGPVYVAV-UHFFFAOYSA-N
• INCHI: 1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
• 異性体SMILES: CC(C)CC(=O)N
• 分子量: 101.15
• Reaxy-Rn: 1740789
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740789&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty amides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty amides
• Alternative Parents: Primary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty amide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
• 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

関連ターゲット（人間）

ADH1A Tclin Alcohol dehydrogenase (35 Activities)

Discover Target: ADH1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in DMSO to 100 mM and in ethanol to 100 mM
• 感度: Air sensitive
• 沸点（°C）: 232°C
• 融点（°C）: 134-138°C
• 分子量: 101.150 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 101.084 Da
• Monoisotopic Mass: 101.084 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 68.500
• 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

参考文献

1. Ting Deng, Dapeng Wu, Chunfeng Duan, Xiaohui Yan, Yan Du, Jun Zou, Yafeng Guan.  (2017)  Spatial Profiling of Gibberellins in a Single Leaf Based on Microscale Matrix Solid-Phase Dispersion and Precolumn Derivatization Coupled with Ultraperformance Liquid Chromatography-Tandem Mass Spectrometry.  ANALYTICAL CHEMISTRY,      [PMID:28783368] [10.1021/acs.analchem.7b02589]