CAS RN: 736990-02-6
2-Ethoxycarbonylindole-5-boronic acid pinacol ester
- Product code: SSC-183105
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
736990-02-6 / ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
Basic Information
CAS
736990-02-6
Multi CAS
No
Molecular Formula
BC17H22NO4
Molecular Weight
315.200000
Exact Mass
315.164188
InChI
InChI=1S/C17H22BNO4/c1-6-21-15(20)14-10-11-9-12(7-8-13(11)19-14)18-22-16(2,3)17(4,5)23-18/h7-10,19H,6H2,1-5H3
InChIKey
BFNARGGMOBETDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
89.97
TPSA
60.55
LogP / Solubility
WLOGP
2.64
MLOGP
2.34
XLogP3
2.64
Consensus LogP
2.54
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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