![CAS 2097938-51-5 1H-Benzimidazole-6-carboxylic acid, 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2097938-51-5.png)
CAS RN: 2097938-51-5
1H-Benzimidazole-6-carboxylic acid, 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-, methyl ester
Product Availability
Choose a grade to view its available package options.
12 package records11 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260306 | 1mg / 5mg / 25mg / 100mg | Out of stock | 15 business days | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250228 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20250715 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20250317 | 1mg | In stock | Shanghai | Inquiry | |
| Batchno.20250909 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20251026 | 50mg | In stock | Shanghai | Inquiry | |
| Batchno.20250213 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2097938-51-5
- Purity/Analytical Methods: >99.0%
2097938-51-5 / methyl 2-[1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate
Basic Information
CAS
2097938-51-5
Multi CAS
No
Molecular Formula
C20H19ClN6O2
Molecular Weight
410.900000
Exact Mass
410.125802
SMILES
COC(=O)C1=CC2=C(C=C1)N=C(N2)C3CCN(CC3)C4=NC=NC5=C4C(=CN5)Cl
InChI
InChI=1S/C20H19ClN6O2/c1-29-20(28)12-2-3-14-15(8-12)26-17(25-14)11-4-6-27(7-5-11)19-16-13(21)9-22-18(16)23-10-24-19/h2-3,8-11H,4-7H2,1H3,(H,25,26)(H,22,23,24)
InChIKey
MGRJCGXCUUCOQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
110.52
TPSA
99.79
LogP / Solubility
WLOGP
3.66
MLOGP
3.24
XLogP3
3.4
Consensus LogP
3.43
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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