Tofacitinib metabolite-1 - ≥99% , CAS No.1640971-51-2

CAS: 1640971-51-2 Cat. No.: T651582 Molecular Weight: 328.37 PubChem CID: 67965296

GRADE & PURITY ≥99%

Synonyms

1-Piperidinepropanenitrile, 3-((6,7-dihydro-6-oxo-5H-pyrrolo(2,3-d)pyrimidin-4-yl)methylamino)-4-methyl-beta-oxo- | 1269823-96-2 | 3-(4-METHYL-3-(METHYL(6-OXO-6,7-DIHYDRO-5H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)PIPERIDIN-1-YL)-3-OXOPROPANENITRILE, (3R,4R)-

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Tofacitinib metabolite-1 is a metabolite of Tofacitinib, a JAK inhibitor. Tofacitinib metabolite-1 can be used in the pharmacokinetics and metabolism studies of tofacitinib.

Form:Solid

Specifications

Synonyms

1-Piperidinepropanenitrile, 3-((6, 7-dihydro-6-oxo-5H-pyrrolo(2, 3-d)pyrimidin-4-yl)methylamino)-4-methyl-beta-oxo- | 1269823-96-2 | 3-(4-METHYL-3-(METHYL(6-OXO-6, 7-DIHYDRO-5H-PYRROLO(2, 3-D)PYRIMIDIN-4-YL)AMINO)PIPERIDIN-1-YL)-3-OXOPROPANENITRILE, (3R, 4R)-

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Tofacitinib metabolite-1 is a metabolite of Tofacitinib, a JAK inhibitor . Tofacitinib metabolite-1 can be used in the pharmacokinetics and metabolism studies of tofacitinib.

Storage

Protected from light, Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1CCN(CC1N(C)C2=NC=NC3=C2CC(=O)N3)C(=O)CC#N
• IUPAC Name: 3-[(3R,4R)-4-methyl-3-[methyl-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
• InChIKey: FIQMDRYZOUHVEZ-PWSUYJOCSA-N
• INCHI: 1S/C16H20N6O2/c1-10-4-6-22(14(24)3-5-17)8-12(10)21(2)16-11-7-13(23)20-15(11)18-9-19-16/h9-10,12H,3-4,6-8H2,1-2H3,(H,18,19,20,23)/t10-,12+/m1/s1
• Isomeric SMILES: C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2CC(=O)N3)C(=O)CC#N
• Alternate CAS: 1269823-96-2
• PubChem CID: 67965296
• Molecular Weight: 328.37

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (304.53 mM; Need ultrasonic)
• Molecular Weight: 328.370 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 328.165 Da
• Monoisotopic Mass: 328.165 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 558.000
• 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