![CAS 1638763-86-6 7-(Benzenesulfonyl)-2,4-dichloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1638763-86-6.gif)
CAS RN: 1638763-86-6
7-(Benzenesulfonyl)-2,4-dichloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine
- Product code: SSC-071361
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1638763-86-6 / 7-(benzenesulfonyl)-2,4-dichloro-6-iodopyrrolo[2,3-d]pyrimidine
Basic Information
CAS
1638763-86-6
Multi CAS
No
Molecular Formula
C12H6Cl2IN3O2S
Molecular Weight
454.100000
Exact Mass
452.860250
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C(=CC3=C2N=C(N=C3Cl)Cl)I
InChI
InChI=1S/C12H6Cl2IN3O2S/c13-10-8-6-9(15)18(11(8)17-12(14)16-10)21(19,20)7-4-2-1-3-5-7/h1-6H
InChIKey
YEJJZEVUTAQROE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
89.29
TPSA
64.85
LogP / Solubility
WLOGP
3.58
MLOGP
3.18
XLogP3
4.5
Consensus LogP
3.75
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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