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.
Room temperature Ships 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.
| ALogP | 5.3 |
|---|
| Canonical Smiles | CC1=CC(=CC2=C1N=C(N=N2)NC3=CC=C(C=C3)OCCN4CCCC4)C5=C(C=CC(=C5)O)Cl |
|---|---|
| IUPAC Name | 4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol |
| InChIKey | AQSSMEORRLJZLU-UHFFFAOYSA-N |
| INCHI | 1S/C26H26ClN5O2/c1-17-14-18(22-16-20(33)6-9-23(22)27)15-24-25(17)29-26(31-30-24)28-19-4-7-21(8-5-19)34-13-12-32-10-2-3-11-32/h4-9,14-16,33H,2-3,10-13H2,1H3,(H,28,29,31) |
| Isomeric SMILES | CC1=CC(=CC2=C1N=C(N=N2)NC3=CC=C(C=C3)OCCN4CCCC4)C5=C(C=CC(=C5)O)Cl |
| PubChem CID | 11712625 |
| Molecular Weight | 476 |
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 | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents | Phenoxy compounds P-chlorophenols Aniline and substituted anilines Chlorobenzenes Aminotriazines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids N-alkylpyrrolidines Aryl chlorides 1,2,4-triazines Heteroaromatic compounds Trialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 4-halophenol - 4-chlorophenol - Phenol ether - Aniline or substituted anilines - Phenoxy compound - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Alkyl aryl ether - Aminotriazine - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,2,4-triazine - N-alkylpyrrolidine - Triazine - Heteroaromatic compound - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
| External Descriptors | Not available |
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| Molecular Weight | 476.000 g/mol |
|---|---|
| XLogP3 | 5.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 475.178 Da |
| Monoisotopic Mass | 475.178 Da |
| Topological Polar Surface Area | 83.400 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 630.000 |
| 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 |