guanadrel - Moligand™ , CAS No.40580-59-4

CAS: 40580-59-4 Cat. No.: G610747 PubChem CID: 38521

GRADE & PURITY Moligand™

Synonyms

DB00226 | GUANADREL | 765C9332T4 | Prestwick2_000767 | (1,4-Dioxaspiro(4.5)dec-2-ylmethyl)guanidine | Guanadrelum | N''-({1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine | N-({1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine | D08029 | MS-23168 | Q5613557 |

Storage

Room temperature

Specifications

同義語

DB00226 | GUANADREL | 765C9332T4 | Prestwick2_000767 | (1,4-Dioxaspiro(4.5)dec-2-ylmethyl)guanidine | Guanadrelum | N''-({1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine | N-({1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine | D08029 | MS-23168 | Q5613557 |

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

名前と識別子

カノニカル・スマイル

C1CCC2(CC1)OCC(O2)CN=C(N)N

IUPAC Name

2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)guanidine

InChIKey

HPBNRIOWIXYZFK-UHFFFAOYSA-N

INCHI

1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)

異性体SMILES

C1CCC2(CC1)OCC(O2)CN=C(N)N

代替CAS番号

40580-59-4,22195-34-2,22195-34-2 (sulfate2:1)

PubChem CID

38521

MeSH用語

guanadrel;guanadrel sulfate;Hylorel

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: 1,3-dioxolanes Guanidines Oxacyclic compounds Carboximidamides Organopnictogen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Ketal - Meta-dioxolane - Guanidine - Oxacycle - Organoheterocyclic compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• External Descriptors: guanidines - spiroketal

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）

NOS1 Tchem Nitric-oxide synthase, brain (1786 Activities)

Discover Target: NOS1

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）

Nos2 Nitric oxide synthase, inducible (3573 Activities)

Discover Target: Nos2

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

• 分子量: 213.280 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 213.148 Da
• Monoisotopic Mass: 213.148 Da
• Topological Polar Surface Area: 82.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 245.000
• 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

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 40580-59-4. InChIKey HPBNRIOWIXYZFK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.