≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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=C(C(NC(=S)N1)C2=CC=C(C=C2)O)C(=O)OCC3=CC=CC=C3 |
|---|---|
| IUPAC Name | benzyl 4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate |
| InChIKey | HEABQBNTRZDIKX-UHFFFAOYSA-N |
| INCHI | 1S/C19H18N2O3S/c1-12-16(18(23)24-11-13-5-3-2-4-6-13)17(21-19(25)20-12)14-7-9-15(22)10-8-14/h2-10,17,22H,11H2,1H3,(H2,20,21,25) |
| Isomeric SMILES | CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)O)C(=O)OCC3=CC=CC=C3 |
| PubChem CID | 4048663 |
| Molecular Weight | 354.42 |
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 | Benzyloxycarbonyls |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyloxycarbonyls |
| Alternative Parents | Hydropyrimidine carboxylic acids and derivatives Pyrimidinethiones 2-Thiopyrimidines 1-hydroxy-2-unsubstituted benzenoids Vinylogous amides Enoate esters Thioureas Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzyloxycarbonyl - Hydropyrimidine carboxylic acid derivative - 2-thiopyrimidine - 1-hydroxy-2-unsubstituted benzenoid - Thiopyrimidine - Phenol - Pyrimidinethione - Hydropyrimidine - 1,2,3,4-tetrahydropyrimidine - Pyrimidine - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Vinylogous amide - Thiourea - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
| External Descriptors | Not available |
| Molecular Weight | 354.400 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 354.104 Da |
| Monoisotopic Mass | 354.104 Da |
| Topological Polar Surface Area | 103.000 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 535.000 |
| 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 |
