≥99% 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.
Store at Room Temperature. The product can be stored for up to 12 months.
| Canonical Smiles | CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3.C(C(=O)O)C(=O)O |
|---|---|
| IUPAC Name | [1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl] benzoate;propanedioic acid |
| InChIKey | LDOONRJGLKHGJI-UHFFFAOYSA-N |
| INCHI | 1S/C23H28N2O3.C3H4O4/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17;4-2(5)1-3(6)7/h5-13,18,24-25H,14-15H2,1-4H3;1H2,(H,4,5)(H,6,7) |
| Isomeric SMILES | CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3.C(C(=O)O)C(=O)O |
| Molecular Weight | 484.6 |
| Reaxy-Rn | 6887731 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6887731&ln= |
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 | Benzoic acid esters |
| Alternative Parents | Indoles Benzoyl derivatives Alkyl aryl ethers Substituted pyrroles Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Not available |
| Substituents | Benzoate ester - Indole - Indole or derivatives - Benzoyl - Alkyl aryl ether - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Azacycle - Ether - Organoheterocyclic compound - Secondary amine - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
| Solubility | Soluble in water to 5 mM |
|---|---|
| Molecular Weight | 484.500 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 11 |
| Exact Mass | 484.221 Da |
| Monoisotopic Mass | 484.221 Da |
| Topological Polar Surface Area | 138.000 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 582.000 |
| 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 | 2 |
