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 | Beijing | Inquiry |
869335-20-6 / 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
Basic Information
CAS
869335-20-6
Multi CAS
Yes
Molecular Formula
C15H10LiN2O2S
Molecular Weight
432.700000
Exact Mass
431.919620
InChI
InChI=1S/C14H10ClIN2O2S/c1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18/h2-8H,1H3
InChIKey
XCUCPOPYQXVOJN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
91.22
TPSA
51.96
LogP / Solubility
WLOGP
3.84
MLOGP
3.41
XLogP3
4.1
Consensus LogP
3.78
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
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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1H-Pyrrolo[2,3-b]pyridine, 3-bromo-5-chloro-
- CAS RN: 869335-36-4
- Product Code: SSC-196269
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1H-Pyrrolo[2,3-b]pyridine, 4-chloro-1-[(4-methylphenyl)sulfonyl]-3-(trifluoromethyl)-
- CAS RN: 869335-74-0
- Product Code: starshine_CAS869335-74-0
- Purity/Analytical method: >99.0%
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4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
- CAS RN: 869335-75-1
- Product Code: SSC-196272
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