![CAS 100859-88-9 3-chloro-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/100859-88-9(2).gif)
CAS RN: 100859-88-9
3-chloro-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260513 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS100859-88-9
- Purity/Analytical Methods: >99.0%
100859-88-9 / 3-chloro-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
3-chloro-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine | 3-chloro-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine | MFCD12407811
Basic Information
CAS
100859-88-9
Multi CAS
No
Molecular Formula
C6H5ClN4S
Molecular Weight
200.650000
Exact Mass
199.992345
SMILES
CSC1=NC2=NNC(=C2C=N1)Cl
InChI
InChI=1S/C6H5ClN4S/c1-12-6-8-2-3-4(7)10-11-5(3)9-6/h2H,1H3,(H,8,9,10,11)
InChIKey
HXUMCGPDKBIKSQ-UHFFFAOYSA-N
Synonyms
3-chloro-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine
3-chloro-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
MFCD12407811
1H-Pyrazolo[3,4-d]pyrimidine, 3-chloro-6-(methylthio)-
3-CHLORO-6-(METHYLSULFANYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.47
TPSA
54.46
LogP / Solubility
WLOGP
1.73
MLOGP
1.52
XLogP3
2
Consensus LogP
1.75
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 100860-80-8 1,4-Dioxaspiro[4.5]decane-8-carbonyl chloride (6CI) molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
1,4-Dioxaspiro[4.5]decane-8-carbonyl chloride (6CI)
- CAS RN: 100860-80-8
- Product Code: SSC-001601
-
2-PYRIDIN-4-YL-1-P-TOLYL-ETHANONE
- CAS RN: 100866-13-5
- Product Code: starshine_CAS100866-13-5
- Purity/Analytical method: >99.0%
-
-
2-[(Methylamino)methyl]pyridinedihydrochloride
- CAS RN: 100868-72-2
- Product Code: starshine_CAS100868-72-2
- Purity/Analytical method: >99.0%
-
2-(Benzylsulfonyl)-1{H}-benzimidazole
- CAS RN: 100872-42-2
- Product Code: starshine_CAS100872-42-2
- Purity/Analytical method: >99.0%
-
![CAS 100860-80-8 1,4-Dioxaspiro[4.5]decane-8-carbonyl chloride (6CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/100860-80-8(2).gif)
.gif)
![CAS 100868-72-2 2-[(Methylamino)methyl]pyridinedihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/100868-72-2.gif)
