p-Xyleneselenocyanate (1,4-Phenylenebis(methylene)selenocyanate) - ≥99% , CAS No.85539-83-9

CAS: 85539-83-9 Cat. No.: X274686 Molecular Weight: 314.1 PubChem CID: 5708

GRADE & PURITY ≥99%

Synonyms

DTXSID701006101 | UNII-Q22S9Y993E | [4-(selenocyanatomethyl)phenyl]methyl selenocyanate | 1,4-Phenylenebis(methylene)selenocyanate | SCHEMBL3546615 | BDBM50252421 | (1,4-Phenylene)bis(methylene) bis(selenocyanate) | Q22S9Y993E | BRN 3283843 | Selenocyanic

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Store at +4°C. The product can be stored for up to 12 months.

Specifications

Synonyms

DTXSID701006101 | UNII-Q22S9Y993E | [4-(selenocyanatomethyl)phenyl]methyl selenocyanate | 1, 4-Phenylenebis(methylene)selenocyanate | SCHEMBL3546615 | BDBM50252421 | (1, 4-Phenylene)bis(methylene) bis(selenocyanate) | Q22S9Y993E | BRN 3283843 | Selenocyanic

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Potent chemopreventive agent. Inhibits tumorigenesis and carcinogen-induced DNA methylation in vivo . Orally active.

Source

Synthetic

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C[Se]C#N)C[Se]C#N
• IUPAC Name: [4-(selenocyanatomethyl)phenyl]methyl selenocyanate
• InChIKey: QFTBWTJGZHUOAW-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2Se2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-6H2
• Isomeric SMILES: C1=CC(=CC=C1C[Se]C#N)C[Se]C#N
• PubChem CID: 5708
• Molecular Weight: 314.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Selenoethers Selenocyanates Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Selenoether - Selenocyanate - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organoselenium compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

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

CYP1B1 Tchem Cytochrome P450 1B1 (1 Activities)

Discover Target: CYP1B1

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

CYP1A1 Tchem Cytochrome P450 1A1 (1 Activities)

Discover Target: CYP1A1

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

CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)

Discover Target: CYP1B1

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

CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

Discover Target: CYP1A1

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

LNCaP (8286 Activities)

Explore this target

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

Associated Targets(non-human)

V79 (1637 Activities)

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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 DMSO
• Molecular Weight: 314.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 315.902 Da
• Monoisotopic Mass: 315.902 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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

XLogP3