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 |
81558-19-2 / 2,3-dimethyl-5-(trifluoromethyl)-1H-indole
Basic Information
CAS
81558-19-2
Multi CAS
No
Molecular Formula
C11F3H10N
Molecular Weight
213.200000
Exact Mass
213.076534
InChI
InChI=1S/C11H10F3N/c1-6-7(2)15-10-4-3-8(5-9(6)10)11(12,13)14/h3-5,15H,1-2H3
InChIKey
DGZNEPYFRHNSEX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.27
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.77
TPSA
15.79
LogP / Solubility
WLOGP
3.8
MLOGP
3.35
XLogP3
3.7
Consensus LogP
3.62
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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