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 | -1.5 |
|---|
| Canonical Smiles | CC1=C(C(=C(C(=N1)N=NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O |
|---|---|
| IUPAC Name | 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,4-disulfonic acid |
| InChIKey | XYBQYEJAMIDMPT-UHFFFAOYSA-N |
| INCHI | 1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-4-8(31(23,24)25)2-3-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28) |
| Isomeric SMILES | CC1=C(C(=C(C(=N1)N=NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O |
| Molecular Weight | 511.4 |
| Reaxy-Rn | 9167784 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9167784&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Pyridine carboxaldehydes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridoxals and derivatives |
| Alternative Parents | Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aryl-aldehydes Hydroxypyridines Methylpyridines Monoalkyl phosphates Vinylogous acids Heteroaromatic compounds Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyridoxal - Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Aryl-aldehyde - Monoalkyl phosphate - Methylpyridine - Hydroxypyridine - Benzenoid - Alkyl phosphate - Monocyclic benzene moiety - Phosphoric acid ester - Organic phosphoric acid derivative - Vinylogous acid - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid - Organosulfonic acid or derivatives - Heteroaromatic compound - Azo compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridoxals and derivatives. These are compounds containing a pyridoxal moiety, which consists of a pyridine ring substituted at positions 2,3,4, and 5 by a methyl group, a hydroxyl group, a carbaldehyde group, and a hydroxymethyl group, respectively. |
| External Descriptors | Not available |
| Molecular Weight | 511.400 g/mol |
|---|---|
| XLogP3 | -1.500 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 15 |
| Rotatable Bond Count | 8 |
| Exact Mass | 510.976 Da |
| Monoisotopic Mass | 510.976 Da |
| Topological Polar Surface Area | 267.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 956.000 |
| 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 |
