Apomine , CAS No.126411-13-0

CAS: 126411-13-0 Cat. No.: A668116 分子式: C₂₈H₅₂O₇P₂ 分子量: 562.7 PubChem CID: 176405

Synonyms

Apomine | SR-45023A | SR-9223i | JQ95208805 | tetraisopropyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl-1,1-biphosphonate | SKF 99085; SR 45023A; SR 9223i | tetraisopropyl (2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethane-1,1-diyl)bis(phosphonate) | SR 45023A

Storage

Room temperature

仕様

同義語

Apomine | SR-45023A | SR-9223i | JQ95208805 | tetraisopropyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl-1,1-biphosphonate | SKF 99085; SR 45023A; SR 9223i | tetraisopropyl (2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethane-1,1-diyl)bis(phosphonate) | SR 45023A

保管条件

Room temperature

製品の性質

ALogP

7

名前と識別子

カノニカル・スマイル

CC(C)OP(=O)(C(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OC(C)C)OC(C)C)OC(C)C

IUPAC Name

4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylphenol

InChIKey

YLJOVCWVJCDPLN-UHFFFAOYSA-N

INCHI

1S/C28H52O7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)17-22-15-23(27(9,10)11)26(29)24(16-22)28(12,13)14/h15-16,18-21,25,29H,17H2,1-14H3

異性体SMILES

CC(C)OP(=O)(C(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OC(C)C)OC(C)C)OC(C)C

PubChem CID

176405

分子量

562.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Organic phosphonic acids and derivatives
      • Subclass Bisphosphonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Organic phosphonic acids and derivatives
• Subclass: Bisphosphonates
• Intermediate Tree Nodes: Not available
• Direct Parent: Bisphosphonates
• Alternative Parents: Phenylpropanes Phenols Dialkyl alkylphosphonates Phosphonic acid esters Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Bisphosphonate - Dialkyl alkylphosphonate - Phosphonic acid diester - Phenol - Benzenoid - Phosphonic acid ester - Monocyclic benzene moiety - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a 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

関連ターゲット（人間）

HMGCR Tclin 3-hydroxy-3-methylglutaryl-coenzyme A reductase (2 Activities)

Discover Target: HMGCR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HMGCR Tclin HMG-CoA reductase (2475 Activities)

Discover Target: HMGCR

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

HEK293 (82097 Activities)

Explore this target

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: 562.700 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 14
• Exact Mass: 562.319 Da
• Monoisotopic Mass: 562.319 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 705.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

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

The CAS Number is 126411-13-0, the molecular formula is C28H52O7P2, and the molecular weight is 562.7 g/mol. InChIKey YLJOVCWVJCDPLN-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.