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Apomine , CAS No.126411-13-0

COA

Cas Number: 126411-13-0
Molecular Weight: 562.7
PubChem CID: 176405

In stock

Item Number

A668116

Grouped product items
SKU	Size	Availability	Price	Qty
A668116-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
A668116-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

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Apoptosis (4276)

Basic Description

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

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Organic phosphonic acids and derivatives
    - Subclass Bisphosphonates

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	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
Description	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
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

Associated Targets(Human)

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylphenol
INCHI	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
InChIKey	YLJOVCWVJCDPLN-UHFFFAOYSA-N
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
Isomeric 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
Molecular Weight	562.7

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	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 Å²
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

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