WAY-620496 - ≥98% , CAS No.191028-27-0

CAS: 191028-27-0 Cat. No.: W417685 Formula: C₁₆H₁₅N₃O₃ Molecular Weight: 297.31 PubChem CID: 2095964

GRADE & PURITY ≥98%

Synonyms

N-1H-benzimidazol-2-yl-3,4-dimethoxy-Benzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Androgen Receptor modulator; altering the lifespan of a eukaryotic organism;

Specifications

Synonyms

N-1H-benzimidazol-2-yl-3,4-dimethoxy-Benzamide

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Product Properties

ALogP

2.639

HBD Count

2

Rotatable Bond

4

Names and Identifiers

Pubchem Sid

504760694

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760694

Canonical Smiles

COC1=C(C=C(C=C1)C(=O)NC2=NC3=CC=CC=C3N2)OC

IUPAC Name

N-(1H-benzimidazol-2-yl)-3,4-dimethoxybenzamide

InChIKey

YGYSMNSKPCAZCU-UHFFFAOYSA-N

INCHI

1S/C16H15N3O3/c1-21-13-8-7-10(9-14(13)22-2)15(20)19-16-17-11-5-3-4-6-12(11)18-16/h3-9H,1-2H3,(H2,17,18,19,20)

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)NC2=NC3=CC=CC=C3N2)OC

PubChem CID

2095964

Molecular Weight

297.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Benzimidazoles Benzamides Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Benzamide - Benzimidazole - Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Alkyl aryl ether - Azole - Heteroaromatic compound - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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)

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)

Discover Target: BRCA1

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

Discover Target: NPC1

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

Discover Target: RAB9A

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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microRNA 21 (64692 Activities)

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 297.310 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 297.111 Da
• Monoisotopic Mass: 297.111 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 393.000
• 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 are the CAS number, molecular formula and molecular weight?

The CAS Number is 191028-27-0, the molecular formula is C16H15N3O3, and the molecular weight is 297.31 g/mol. InChIKey YGYSMNSKPCAZCU-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.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.