Thymol iodide - ≥95% , CAS No.552-22-7

CAS: 552-22-7 Cat. No.: T343333 Formula: C₂₀H₂₄I₂O₂ Molecular Weight: 550.21 EC Number: 209-007-5 PubChem CID: 11088

GRADE & PURITY ≥95%

Synonyms

Lothymol | NCGC00159504-03 | Q27273640 | Tox21_111723 | Hypoiodous acid, 2,2'-dimethyl-5,5'-bis(1-methylethyl)(1,1'-biphenyl)-4,4'-diyl ester | THYMOLIODIDE | thymol-iodide | Iodothymol | DTXSID3046081 | Thymotol | Iodohydromol | Thymodin | UNII-A51HJM3XS

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Iodinated thymol with mild antiseptic activity

Specifications

Synonyms

Lothymol | NCGC00159504-03 | Q27273640 | Tox21_111723 | Hypoiodous acid, 2,2'-dimethyl-5,5'-bis(1-methylethyl)(1,1'-biphenyl)-4,4'-diyl ester | THYMOLIODIDE | thymol-iodide | Iodothymol | DTXSID3046081 | Thymotol | Iodohydromol | Thymodin | UNII-A51HJM3XS

Specifications & Purity

≥95%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1C2=CC(=C(C=C2C)OI)C(C)C)C(C)C)OI
• IUPAC Name: [4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite
• InChIKey: SHOKWSLXDAIZPP-UHFFFAOYSA-N
• INCHI: 1S/C20H24I2O2/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6/h7-12H,1-6H3
• Isomeric SMILES: CC1=CC(=C(C=C1C2=CC(=C(C=C2C)OI)C(C)C)C(C)C)OI
• WGK Germany: 3
• PubChem CID: 11088
• Molecular Weight: 550.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Cumenes Phenoxy compounds Toluenes Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Monoterpenoid - Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Phenoxy compound - Toluene - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in chloroform, ether, and alcohol (slight). Insoluble in water, and alkaline solution.
• Sensitivity: light sensitive
• Refractive Index: n20D1.62 (Predicted)
• Molecular Weight: 550.200 g/mol
• XLogP3: 8.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 549.987 Da
• Monoisotopic Mass: 549.987 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 352.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 552-22-7, the molecular formula is C20H24I2O2, and the molecular weight is 550.21 g/mol. InChIKey SHOKWSLXDAIZPP-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.