![CAS 393821-89-1 3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/393821-89-1.gif)
CAS RN: 393821-89-1
3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
- Product code: SSC-147038
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 |
393821-89-1 / 3-[[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
Basic Information
CAS
393821-89-1
Multi CAS
No
Molecular Formula
C14H14CLN5O
Molecular Weight
303.750000
Exact Mass
303.088688
InChI
InChI=1S/C14H14ClN5O/c15-10-2-4-11(5-3-10)20-14-12(8-19-20)13(17-9-18-14)16-6-1-7-21/h2-5,8-9,21H,1,6-7H2,(H,16,17,18)
InChIKey
FYJLFBIYOSWGCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
81.86
TPSA
75.86
LogP / Solubility
WLOGP
2.26
MLOGP
2
XLogP3
3
Consensus LogP
2.42
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
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)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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