CAS RN: 426826-79-1
1-TERT-BUTYL 2-ETHYL 1H-INDOLE-1,2-DICARBOXYLATE
- Product code: SSC-150961
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 1 In Stock | Beijing | Inquiry |
| 5g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 10g | >97% | 0 Out of Stock | Shanghai | Inquiry |
426826-79-1 / 1-O-tert-butyl 2-O-ethyl indole-1,2-dicarboxylate
Basic Information
CAS
426826-79-1
Multi CAS
No
Molecular Formula
C16H19NO4
Molecular Weight
289.330000
Exact Mass
289.131408
InChI
InChI=1S/C16H19NO4/c1-5-20-14(18)13-10-11-8-6-7-9-12(11)17(13)15(19)21-16(2,3)4/h6-10H,5H2,1-4H3
InChIKey
HBVBKPLNSJDJOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
79.53
TPSA
57.53
LogP / Solubility
WLOGP
3.6
MLOGP
3.18
XLogP3
3.8
Consensus LogP
3.53
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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