CAS RN: 842971-79-3
2-CHLORO-1-(2,6-DIMETHYL-1H-INDOL-3-YL)-ETHANONE
- Product code: SSC-191832
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 | Shanghai | Inquiry |
842971-79-3 / 2-chloro-1-(2,6-dimethyl-1H-indol-3-yl)ethanone
Basic Information
CAS
842971-79-3
Multi CAS
Yes
Molecular Formula
C12H12CLNO
Molecular Weight
221.680000
Exact Mass
221.060742
InChI
InChI=1S/C12H12ClNO/c1-7-3-4-9-10(5-7)14-8(2)12(9)11(15)6-13/h3-5,14H,6H2,1-2H3
InChIKey
RLLUIXUUHFNSSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
62.82
TPSA
32.86
LogP / Solubility
WLOGP
3.21
MLOGP
2.82
XLogP3
3.1
Consensus LogP
3.04
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8
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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