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Itacitinib adipate , CAS No.1334302-63-4

Cas Number: 1334302-63-4
Molecular Weight: 699.66
PubChem CID: 67390313

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Item Number

I648392

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SKU	Size	Availability	Price
I648392-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$140.90
I648392-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$250.90
I648392-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$750.90
I648392-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,300.90

View related series

Epigenetics (1496) Histone Modification (1379) JAK (149) JAK/STAT Signaling (507) Non-receptor Tyrosine Kinase (643) Protein Tyrosine Kinase/RTK (1314) Stem Cell/Wnt (1019)

Synonyms	A903004 \| 1334302-63-4 \| UNII-XZG407XE0Y \| 3-azetidineacetonitrile,1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]carbonyl]-4-piperidinyl]-3-[4-(1h-pyrrolo[2,3-b]pyridin-4-yl)-1h-pyrazol-1-yl]-,hexanedioicacidsalt \| SCHEMBL2392474 \| D10945 \| AKOS03023801
Biochemical and Physiological Mechanisms	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.
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	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

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	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
Description	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
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

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
INCHI	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)
InChIKey	CEGWJIQFBNFMHQ-UHFFFAOYSA-N
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
Isomeric 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
Alternate CAS	1334302-63-4
PubChem CID	67390313
Molecular Weight	699.66

Solubility	DMSO : ≥ 137.5 mg/mL (196.52 mM)
Molecular Weight	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 Å²
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

Itacitinib adipate , CAS No.1334302-63-4

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