Determine the necessary mass, volume, or concentration for preparing a solution.
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for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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.
Itacitinib adipate is an orally bioavailable and selective JAK1 inhibitor which has been tested for efficacy and safety in a phase II trial in myelofibrosis.
Form:Solid
IC50& Target:JAK1
| Sorrisi canonici | C1CN(CCC1N2CC(C2)(CC#N)N3C=C(C=N3)C4=C5C=CNC5=NC=N4)C(=O)C6=C(C(=NC=C6)C(F)(F)F)F.C(CCC(=O)O)CC(=O)O |
|---|---|
| IUPAC Name | 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;hexanedioic acid |
| InChIKey | CEGWJIQFBNFMHQ-UHFFFAOYSA-N |
| INCHI | 1S/C26H23F4N9O.C6H10O4/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21;7-5(8)3-1-2-4-6(9)10/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35);1-4H2,(H,7,8)(H,9,10) |
| Isomeri SMILES | C1CN(CCC1N2CC(C2)(CC#N)N3C=C(C=N3)C4=C5C=CNC5=NC=N4)C(=O)C6=C(C(=NC=C6)C(F)(F)F)F.C(CCC(=O)O)CC(=O)O |
| CAS alternativo | 1334302-63-4 |
| PubChem CID | 67390313 |
| Peso molecolare | 699.66 |
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 | Pyridines and derivatives |
| Subclass | Pyridinecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridinecarboxylic acids and derivatives |
| Alternative Parents | Pyrrolo[2,3-d]pyrimidines N-acylpiperidines Medium-chain fatty acids Aminopiperidines Aryl fluorides Dicarboxylic acids and derivatives Pyrimidines and pyrimidine derivatives Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Pyrroles Pyrazoles Amino acids and derivatives Azetidines Trialkylamines Carboxylic acids Azacyclic compounds Nitriles Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds Organic oxides Organofluorides |
| Molecular Framework | Not available |
| Substituents | Pyridine carboxylic acid or derivatives - Pyrrolopyrimidine - Pyrrolo[2,3-d]pyrimidine - N-acyl-piperidine - Medium-chain fatty acid - 4-aminopiperidine - Dicarboxylic acid or derivatives - Pyrimidine - Aryl fluoride - Piperidine - Aryl halide - Fatty acid - Fatty acyl - Pyrazole - Vinylogous halide - Tertiary carboxylic acid amide - Pyrrole - Azole - Heteroaromatic compound - Amino acid or derivatives - Azetidine - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carbonitrile - Azacycle - Nitrile - Carboxylic acid - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteropolycyclic compound |
| Descrizione | This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof. |
| External Descriptors | Not available |
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| Solubilità | DMSO : ≥ 137.5 mg/mL (196.52 mM) |
|---|---|
| Peso molecolare | 699.700 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 15 |
| Rotatable Bond Count | 10 |
| Exact Mass | 699.254 Da |
| Monoisotopic Mass | 699.254 Da |
| Topological Polar Surface Area | 194.000 Ų |
| Heavy Atom Count | 50 |
| Formal Charge | 0 |
| Complexity | 1090.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 | 2 |