HexylHIBO - ≥98% , CAS No.334887-43-3

CAS: 334887-43-3 Cat. No.: H287724 分子式: C₁₂H₂₀N₂O₄·xHBr 分子量: 256.3(free base)

GRADE & PURITY ≥98%

Synonyms

Hexylhomoibotenic acid | DTXSID90398387 | AKOS024456760 | HY-103559 | HEXYLHIBO | alpha-amino-4-hexyl-2,3-dihydro-3-oxo-5-isoxazolepropanoic acid | J-019209 | ?-Amino-4-hexyl-2,3-dihydro-3-oxo-5-isoxazolepropanoic acid | 2-amino-3-(4-hexyl-3-oxo-1,2-oxazo

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

Hexylhomoibotenic acid | DTXSID90398387 | AKOS024456760 | HY-103559 | HEXYLHIBO | alpha-amino-4-hexyl-2,3-dihydro-3-oxo-5-isoxazolepropanoic acid | J-019209 | ?-Amino-4-hexyl-2,3-dihydro-3-oxo-5-isoxazolepropanoic acid | 2-amino-3-(4-hexyl-3-oxo-1,2-oxazo

仕様と純度

≥98%

生化学的・生理学的メカニズム

Group I mGlu receptor antagonist (Kivalues are 140 and 110μM at mGlu1aand mGlu5areceptors respectively). Decreases sEPSCs in rat pyramidal neuronsin vitro.S-enantiomeralso available.

保管条件

Room temperature

入荷

Normal

アクションタイプ

ANTAGONIST

純度

≥98%

名前と識別子

パブケム・シド

504762801

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504762801

カノニカル・スマイル

CCCCCCC1=C(ONC1=O)CC(C(=O)O)N

IUPAC Name

2-amino-3-(4-hexyl-3-oxo-1,2-oxazol-5-yl)propanoic acid

InChIKey

OKJBLHIYOWSQDJ-UHFFFAOYSA-N

INCHI

1S/C12H20N2O4/c1-2-3-4-5-6-8-10(18-14-11(8)15)7-9(13)12(16)17/h9H,2-7,13H2,1H3,(H,14,15)(H,16,17)

異性体SMILES

CCCCCCC1=C(ONC1=O)CC(C(=O)O)N

分子量

256.3(free base)

Reaxy-Rn

43512215

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43512215&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Aralkylamines Isoxazoles Heteroaromatic compounds Lactams Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Aralkylamine - Azole - Isoxazole - Heteroaromatic compound - Amino acid - Lactam - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Azacycle - Organonitrogen compound - Amine - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organooxygen compound - Primary amine - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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）

GRM4 Tchem Metabotropic glutamate receptor 4 (2320 Activities)

Discover Target: GRM4

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

GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)

Discover Target: GRM1

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

GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)

Discover Target: GRM5

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）

Grm2 Metabotropic glutamate receptor 2 (1326 Activities)

Discover Target: Grm2

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Grin1 Glutamate NMDA receptor (6467 Activities)

Discover Target: Grin1

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

Gria2 Glutamate receptor ionotropic, AMPA (2103 Activities)

Discover Target: Gria2

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: Solvent:1eq. NaOH, Max Conc. mg/mL: 5.13, Max Conc. mM: 20
• 分子量: 256.300 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 256.142 Da
• Monoisotopic Mass: 256.142 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 352.000
• 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