Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥97% 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 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 5.1 |
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| Sonrisas canónicas | CCOC(=O)C(CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)OC(C3=C(C=C(C=C3)Cl)N4C=CC(=N4)C)C(F)(F)F)N |
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| IUPAC Name | ethyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoate |
| InChIKey | MDSQOJYHHZBZKA-GBXCKJPGSA-N |
| INCHI | 1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 |
| Isómeros SMILES | CCOC(=O)[C@H](CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)O[C@H](C3=C(C=C(C=C3)Cl)N4C=CC(=N4)C)C(F)(F)F)N |
| Peso molecular | 574.98 |
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 | Organic acids and derivatives |
| Clase | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Phenylalanine and derivatives |
| Alternative Parents | Alpha amino acid esters Phenylpyrimidines Phenylpyrazoles Amphetamines and derivatives Alkyl aryl ethers Aminopyrimidines and derivatives Aralkylamines Chlorobenzenes Fatty acid esters Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organochlorides Alkyl fluorides Carbonyl compounds Organofluorides Hydrocarbon derivatives Monoalkylamines Organic oxides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylalanine or derivatives - Alpha-amino acid ester - 4-phenylpyrimidine - Phenylpyrazole - Amphetamine or derivatives - Halobenzene - Alkyl aryl ether - Aminopyrimidine - Fatty acid ester - Chlorobenzene - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Fatty acyl - Aryl halide - Aryl chloride - Heteroaromatic compound - Azole - Pyrazole - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Ether - Organonitrogen compound - Primary amine - Alkyl halide - Organooxygen compound - Carbonyl group - Primary aliphatic amine - Alkyl fluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organochloride - Organofluoride - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | Not available |
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| Peso molecular | 575.000 g/mol |
|---|---|
| XLogP3 | 5.100 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 10 |
| Exact Mass | 574.171 Da |
| Monoisotopic Mass | 574.171 Da |
| Topological Polar Surface Area | 131.000 Ų |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Complexity | 821.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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 |
| 1. Zihong Shan, Chenghui He, Qingyao Yang, Jingjing Xiong, Meng Li, Mingyao Meng, Yongkun Huang. (2025) Chenodeoxycholic acid activates the TGR5/TRPA1-5-HT pathway to regulate intestinal motility in breastfed infants and mouse models. Translational Pediatrics, 14 (6): (1213). [PMID:40688229] [10.21037/tp-2025-100] |
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