CAS RN: 1336879-56-1
1-(5-Bromo-1H-indol-3-yl)-2,2,2-trichloroethanone
- Product code: SSC-040589
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1336879-56-1 / 1-(5-bromo-1H-indol-3-yl)-2,2,2-trichloroethanone
Basic Information
CAS
1336879-56-1
Multi CAS
No
Molecular Formula
C10H5BrCl3NO
Molecular Weight
341.400000
Exact Mass
338.862010
SMILES
C1=CC2=C(C=C1Br)C(=CN2)C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C10H5BrCl3NO/c11-5-1-2-8-6(3-5)7(4-15-8)9(16)10(12,13)14/h1-4,15H
InChIKey
ZYGJNIUTYDBJIA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
70.62
TPSA
32.86
LogP / Solubility
WLOGP
4.48
MLOGP
3.96
XLogP3
4.9
Consensus LogP
4.45
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
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
No
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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