![CAS 21254-22-8 4,6-dichloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/21254-22-8.gif)
CAS RN: 21254-22-8
4,6-dichloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidine
- Product code: SSC-101495
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 |
21254-22-8 / 4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine
Basic Information
CAS
21254-22-8
Multi CAS
No
Molecular Formula
C8H8Cl2N4
Molecular Weight
231.080000
Exact Mass
230.012602
SMILES
CC(C)N1C2=C(C=N1)C(=NC(=N2)Cl)Cl
InChI
InChI=1S/C8H8Cl2N4/c1-4(2)14-7-5(3-11-14)6(9)12-8(10)13-7/h3-4H,1-2H3
InChIKey
SHTPXXJWYCEZPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
55.73
TPSA
43.6
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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