![CAS 67831-83-8 2-METHYLSULFANYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-OL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/67831-83-8.gif)
CAS RN: 67831-83-8
2-METHYLSULFANYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-OL
- Product code: SSC-177590
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: 10g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 10g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
67831-83-8 / 2-methylsulfanyl-3,7a-dihydropyrrolo[2,3-d]pyrimidin-4-one
Basic Information
CAS
67831-83-8
Multi CAS
Yes
Molecular Formula
C7H7N3OS
Molecular Weight
181.220000
Exact Mass
181.030983
InChI
InChI=1S/C7H7N3OS/c1-12-7-9-5-4(2-3-8-5)6(11)10-7/h2-3H,1H3,(H2,8,9,10,11)
InChIKey
YLZXOIATWSHVDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.46
TPSA
53.82
LogP / Solubility
WLOGP
0.17
MLOGP
0.15
XLogP3
-0.4
Consensus LogP
-0.03
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very 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)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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