Moligand™,≥95%, mixture of cis trans isomers Moligand™ 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.
| Canonical Smiles | CC1=NN(C(=O)C1=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)O)C4=CC=CC(=C4)C(=O)O |
|---|---|
| IUPAC Name | 5-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid |
| InChIKey | XZRBYOCWWJMJRZ-BOPFTXTBSA-N |
| INCHI | 1S/C23H15ClN2O6/c1-12-17(21(27)26(25-12)15-4-2-3-14(9-15)22(28)29)11-16-6-8-20(32-16)13-5-7-19(24)18(10-13)23(30)31/h2-11H,1H3,(H,28,29)(H,30,31)/b17-11- |
| Isomeric SMILES | CC\1=NN(C(=O)/C1=C\C2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)O)C4=CC=CC(=C4)C(=O)O |
| WGK Germany | 3 |
| PubChem CID | 5346781 |
| Molecular Weight | 450.83 |
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 | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acylaminobenzoic acid and derivatives |
| Alternative Parents | 2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Dicarboxylic acids and derivatives Pyrazolones Aryl chlorides Heteroaromatic compounds Furans Vinylogous halides Oxacyclic compounds Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Acylaminobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Pyrazolinone - Heteroaromatic compound - Vinylogous halide - Pyrazoline - Furan - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
| External Descriptors | Not available |
| Molecular Weight | 450.800 g/mol |
|---|---|
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Exact Mass | 450.062 Da |
| Monoisotopic Mass | 450.062 Da |
| Topological Polar Surface Area | 120.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 842.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →
