CAS RN: 887338-49-0
3-BroMo-5-chloro-1-(p-toluenesulfonyl)indole
- Product code: SSC-200246
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 |
887338-49-0 / 3-bromo-5-chloro-1-(4-methylphenyl)sulfonylindole
Basic Information
CAS
887338-49-0
Multi CAS
No
Molecular Formula
C15H11BRCLNO2S
Molecular Weight
384.700000
Exact Mass
382.938240
InChI
InChI=1S/C15H11BrClNO2S/c1-10-2-5-12(6-3-10)21(19,20)18-9-14(16)13-8-11(17)4-7-15(13)18/h2-9H,1H3
InChIKey
VGISNTOZHOBKBP-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
3
Molar refractivity
88.41
TPSA
39.07
LogP / Solubility
WLOGP
4.6
MLOGP
4.07
XLogP3
4.9
Consensus LogP
4.52
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble
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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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3-BroMo-6-fluoro-1-(p-toluenesulfonyl)indole
- CAS RN: 887338-51-4
- Product Code: SSC-200247
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