![CAS 1415559-47-5 3-iodo-6-methyl-1H-pyrazolo[3,4-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1415559-47-5.gif)
CAS RN: 1415559-47-5
3-iodo-6-methyl-1H-pyrazolo[3,4-d]pyrimidine
- Product code: SSC-051885
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 |
1415559-47-5 / 3-iodo-6-methyl-2H-pyrazolo[3,4-d]pyrimidine
Basic Information
CAS
1415559-47-5
Multi CAS
No
Molecular Formula
C6H5IN4
Molecular Weight
260.040000
Exact Mass
259.955890
SMILES
CC1=NC2=NNC(=C2C=N1)I
InChI
InChI=1S/C6H5IN4/c1-3-8-2-4-5(7)10-11-6(4)9-3/h2H,1H3,(H,8,9,10,11)
InChIKey
SGACRMKVGCVCJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.14
TPSA
54.46
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
1.3
Consensus LogP
1.23
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 1415559-87-3 2-chloro-10,11-dihydrodibenzo[b,f]oxepin-10-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12623866(1).gif)