![CAS 791852-35-2 tert-butyl 4-(4-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/791852-35-2.gif)
CAS RN: 791852-35-2
tert-butyl 4-(4-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
- Product code: SSC-188430
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Beijing | Inquiry |
791852-35-2 / tert-butyl 4-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
Basic Information
CAS
791852-35-2
Multi CAS
No
Molecular Formula
C15H20CLN5O2
Molecular Weight
337.800000
Exact Mass
337.130553
InChI
InChI=1S/C15H20ClN5O2/c1-15(2,3)23-14(22)20-6-4-10(5-7-20)21-13-11(8-19-21)12(16)17-9-18-13/h8-10H,4-7H2,1-3H3
InChIKey
BNXIZPZXSBYUQT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
86.41
TPSA
73.14
LogP / Solubility
WLOGP
3.05
MLOGP
2.7
XLogP3
2.5
Consensus LogP
2.75
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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