CAS RN: 1616760-97-4
Tofacitinib Impurity 2
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250724 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1616760-97-4
- Purity/Analytical Methods: >99.0%
1616760-97-4 / 2-chloro-N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Basic Information
CAS
1616760-97-4
Multi CAS
No
Molecular Formula
C13H18ClN5
Molecular Weight
279.770000
Exact Mass
279.125073
SMILES
C[C@@H]1CCNC[C@@H]1N(C)C2=NC(=NC3=C2C=CN3)Cl
InChI
InChI=1S/C13H18ClN5/c1-8-3-5-15-7-10(8)19(2)12-9-4-6-16-11(9)17-13(14)18-12/h4,6,8,10,15H,3,5,7H2,1-2H3,(H,16,17,18)/t8-,10+/m1/s1
InChIKey
HXKHQCADGODNAT-SCZZXKLOSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.74
TPSA
56.84
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
2.6
Consensus LogP
2.15
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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