Determine the necessary mass, volume, or concentration for preparing a solution.
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≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
HhAntag is a small molecule inhibitor of GLI1-mediated transcription, an essential down-stream element of the Hedgehog (Hh) pathway; antitumor agent.
A small molecule inhibitor of GLI1-mediated transcription, an essential down-stream element of the Hedgehog (Hh) pathway. Antitumor agent.
| Canonical Smiles | CN(C)C1=CC2=C(C=C1)N=C(N2)C3=C(C=CC(=C3)NC(=O)C4=CC(=CC(=C4)OC)OC)Cl |
|---|---|
| IUPAC Name | N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-3,5-dimethoxybenzamide |
| InChIKey | UBHJFPVTEATUFS-UHFFFAOYSA-N |
| INCHI | 1S/C24H23ClN4O3/c1-29(2)16-6-8-21-22(12-16)28-23(27-21)19-11-15(5-7-20(19)25)26-24(30)14-9-17(31-3)13-18(10-14)32-4/h5-13H,1-4H3,(H,26,30)(H,27,28) |
| Isomeric SMILES | CN(C)C1=CC2=C(C=C1)N=C(N2)C3=C(C=CC(=C3)NC(=O)C4=CC(=CC(=C4)OC)OC)Cl |
| Molecular Weight | 450.92 |
| Reaxy-Rn | 22058964 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22058964&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzimidazoles |
| Subclass | Phenylbenzimidazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylbenzimidazoles |
| Alternative Parents | Benzanilides Phenylimidazoles Dimethoxybenzenes Benzamides Phenoxy compounds Anisoles Dialkylarylamines Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylbenzimidazole - Benzanilide - Aromatic anilide - 2-phenylimidazole - Dimethoxybenzene - M-dimethoxybenzene - Benzamide - Benzoic acid or derivatives - Methoxybenzene - Anisole - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azole - Imidazole - Amino acid or derivatives - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group. |
| External Descriptors | Not available |
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| Solubility | insoluble in H2O; ≥13.3 mg/mL in DMSO; ≥52.3 mg/mL in EtOH with gentle warming |
|---|---|
| Molecular Weight | 450.900 g/mol |
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 450.146 Da |
| Monoisotopic Mass | 450.146 Da |
| Topological Polar Surface Area | 79.500 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 626.000 |
| 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 |