CAS RN: 21296-93-5
5-Chloro-2,3-dimethyl-1H-indole
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-101706
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 | Shenzhen | Inquiry |
21296-93-5 / 5-chloro-2,3-dimethyl-1H-indole
Basic Information
CAS
21296-93-5
Multi CAS
No
Molecular Formula
C10H10ClN
Molecular Weight
179.640000
Exact Mass
179.050177
SMILES
CC1=C(NC2=C1C=C(C=C2)Cl)C
InChI
InChI=1S/C10H10ClN/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,12H,1-2H3
InChIKey
UGVBTQYPCQFAER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.2
H-bond donors
1
Molar refractivity
52.78
TPSA
15.79
LogP / Solubility
WLOGP
3.44
MLOGP
3.02
XLogP3
3.4
Consensus LogP
3.29
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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