Determine the necessary mass, volume, or concentration for preparing a solution.
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
Moligand™ Moligand™ 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.
| Sourires canoniques | O=C1NC(C(=C(N1C)C)C(=O)OC1CCCC1)c1cc2OCOc2cc1[N+](=O)[O-] |
|---|---|
| IUPAC Name | cyclopentyl 1,6-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydropyrimidine-5-carboxylate |
| InChIKey | GUFKDOZSNUQIAS-UHFFFAOYSA-N |
| INCHI | 1S/C19H21N3O7/c1-10-16(18(23)29-11-5-3-4-6-11)17(20-19(24)21(10)2)12-7-14-15(28-9-27-14)8-13(12)22(25)26/h7-8,11,17H,3-6,9H2,1-2H3,(H,20,24) |
| Isomères SMILES | CC1=C(C(NC(=O)N1C)C2=CC3=C(C=C2[N+](=O)[O-])OCO3)C(=O)OC4CCCC4 |
| PubChem CID | 2882724 |
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 |
| Classe | Benzodioxoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodioxoles |
| Alternative Parents | Hydropyrimidine carboxylic acids and derivatives Nitroaromatic compounds Pyrimidones Benzenoids Vinylogous amides Enoate esters Ureas Acetals Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxoazanium compounds Organopnictogen compounds Carbonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodioxole - Hydropyrimidine carboxylic acid derivative - Nitroaromatic compound - Pyrimidone - Hydropyrimidine - 1,2,3,4-tetrahydropyrimidine - Pyrimidine - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Carboxylic acid ester - C-nitro compound - Carbonic acid derivative - Urea - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Azacycle - Acetal - Monocarboxylic acid or derivatives - Organic oxoazanium - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Poids moléculaire | 403.400 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Exact Mass | 403.138 Da |
| Monoisotopic Mass | 403.138 Da |
| Topological Polar Surface Area | 123.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 728.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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