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: 100g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
91-55-4 / 2,3-dimethyl-1H-indole
Basic Information
CAS
91-55-4
Multi CAS
Yes
Molecular Formula
C10H11N
Molecular Weight
145.200000
Exact Mass
145.089149
InChI
InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3
InChIKey
PYFVEIDRTLBMHG-UHFFFAOYSA-N
Physical Properties
Physical Description
White crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.2
H-bond donors
1
Molar refractivity
47.77
TPSA
15.79
LogP / Solubility
WLOGP
2.78
MLOGP
2.44
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-1.63
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
