≥98%(HPLC) 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 | COC1=NC=C(C=C1)C2(CCC(CC2)N3CCC(C3)NC(=O)CNC(=O)C4=CC(=CC=C4)C(F)(F)F)O.CS(=O)(=O)O.CS(=O)(=O)O |
|---|---|
| IUPAC Name | N-[2-[[(3R)-1-[4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;methanesulfonic acid |
| InChIKey | PNPNUHKICDECDH-SEBNIYPMSA-N |
| INCHI | 1S/C26H31F3N4O4.2CH4O3S/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29;2*1-5(2,3)4/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34);2*1H3,(H,2,3,4)/t20-,21?,25?;;/m1../s1 |
| Isomeric SMILES | COC1=NC=C(C=C1)C2(CCC(CC2)N3CC[C@H](C3)NC(=O)CNC(=O)C4=CC(=CC=C4)C(F)(F)F)O.CS(=O)(=O)O.CS(=O)(=O)O |
| Molecular Weight | 712.76 |
| Reaxy-Rn | 14544691 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14544691&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 | Benzamides |
| Direct Parent | Hippuric acids and derivatives |
| Alternative Parents | N-acyl-alpha amino acids and derivatives Alpha amino acid amides Trifluoromethylbenzenes Benzoyl derivatives Alkyl aryl ethers Aralkylamines Cyclohexylamines Cyclohexanols Pyridines and derivatives N-alkylpyrrolidines Tertiary alcohols Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Cyclic alcohols and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides Organopnictogen compounds |
| Molecular Framework | Not available |
| Substituents | Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Trifluoromethylbenzene - Alpha-amino acid or derivatives - Benzoyl - Alkyl aryl ether - Cyclohexanol - Cyclohexylamine - Aralkylamine - N-alkylpyrrolidine - Pyridine - Tertiary alcohol - Pyrrolidine - Cyclic alcohol - Heteroaromatic compound - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Azacycle - Organic nitrogen compound - Alcohol - Organohalogen compound - Organofluoride - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 K2401590 | Certificate of Analysis | Jul 08, 2024 | I287551 |
| K2401598 | Certificate of Analysis | Jul 08, 2024 | I287551 |
| K2401599 | Certificate of Analysis | Jul 08, 2024 | I287551 |
| K2401600 | Certificate of Analysis | Jul 08, 2024 | I287551 |
| K2401601 | Certificate of Analysis | Jul 08, 2024 | I287551 |
| K2401606 | Certificate of Analysis | Jul 08, 2024 | I287551 |
| K2401609 | Certificate of Analysis | Jul 08, 2024 | I287551 |
| K2401610 | Certificate of Analysis | Jul 08, 2024 | I287551 |
| Solubility | Solvent:water, Max Conc. mg/mL: 71.28, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 71.28, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 712.800 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 15 |
| Rotatable Bond Count | 7 |
| Exact Mass | 712.206 Da |
| Monoisotopic Mass | 712.206 Da |
| Topological Polar Surface Area | 229.000 Ų |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Complexity | 883.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 | 3 |
