![CAS 1363381-40-1 4-Chloro-5-(Methylsulfonyl)-7H-pyrrolo[2,3-d]pyriMidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1363381-40-1.gif)
CAS RN: 1363381-40-1
4-Chloro-5-(Methylsulfonyl)-7H-pyrrolo[2,3-d]pyriMidine
- Product code: SSC-045324
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1363381-40-1 / 4-chloro-5-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine
Basic Information
CAS
1363381-40-1
Multi CAS
No
Molecular Formula
C7H6ClN3O2S
Molecular Weight
231.660000
Exact Mass
230.986925
SMILES
CS(=O)(=O)C1=CNC2=C1C(=NC=N2)Cl
InChI
InChI=1S/C7H6ClN3O2S/c1-14(12,13)4-2-9-7-5(4)6(8)10-3-11-7/h2-3H,1H3,(H,9,10,11)
InChIKey
NYNPBYKQGURQND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.01
TPSA
75.71
LogP / Solubility
WLOGP
1.01
MLOGP
0.9
XLogP3
0.9
Consensus LogP
0.94
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
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
Leadlikeness
No
Synthetic Accessibility
1.5
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