≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,Store at -20°C,Desiccated 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.
BIX-01338 hydrate is a histone lysine methyltransferase inhibitor.
Form:Solid
IC50& Target:Histone lysine methyltransferase
| Canonical Smiles | COC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCN3C4=C(C=C(C=C4)C(=O)O)N=C3NC(=O)C5=CC=C(C=C5)C(F)(F)F.O |
|---|---|
| IUPAC Name | 1-[2-[4-(4-methoxybenzoyl)oxyphenyl]ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid;hydrate |
| InChIKey | LLTPCGBKXOESTJ-UHFFFAOYSA-N |
| INCHI | 1S/C32H24F3N3O6.H2O/c1-43-24-13-6-21(7-14-24)30(42)44-25-11-2-19(3-12-25)16-17-38-27-15-8-22(29(40)41)18-26(27)36-31(38)37-28(39)20-4-9-23(10-5-20)32(33,34)35;/h2-15,18H,16-17H2,1H3,(H,40,41)(H,36,37,39);1H2 |
| Isomeric SMILES | COC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCN3C4=C(C=C(C=C4)C(=O)O)N=C3NC(=O)C5=CC=C(C=C5)C(F)(F)F.O |
| PubChem CID | 71311908 |
| Molecular Weight | 603.541802 |
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 | Phenylpropanoids and polyketides |
| Class | Depsides and depsidones |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Depsides and depsidones |
| Alternative Parents | P-methoxybenzoic acids and derivatives Trifluoromethylbenzenes Phenol esters Benzoic acid esters Benzimidazoles Benzamides Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Carboxylic acid esters Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides Organonitrogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Depside backbone - P-methoxybenzoic acid or derivatives - Trifluoromethylbenzene - Benzoate ester - Phenol ester - Benzamide - Benzimidazole - Benzoic acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Carboxylic acid - Organofluoride - Alkyl halide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Alkyl fluoride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
| External Descriptors | Not available |
| Solubility | DMSO : 200 mg/mL (321.77 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 621.600 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 10 |
| Exact Mass | 621.172 Da |
| Monoisotopic Mass | 621.172 Da |
| Topological Polar Surface Area | 121.000 Ų |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Complexity | 990.000 |
| 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 | 2 |
