CAS RN: 1256359-21-3
6-Methoxycarbonylindole-2-boronic acid pinacol ester
- Product code: SSC-030463
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 | Hong Kong | Inquiry |
1256359-21-3 / methyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate
Basic Information
CAS
1256359-21-3
Multi CAS
No
Molecular Formula
C16H20BNO4
Molecular Weight
301.100000
Exact Mass
301.148538
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(N2)C=C(C=C3)C(=O)OC
InChI
InChI=1S/C16H20BNO4/c1-15(2)16(3,4)22-17(21-15)13-9-10-6-7-11(14(19)20-5)8-12(10)18-13/h6-9,18H,1-5H3
InChIKey
MOQAIXOQKOUHGG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.35
TPSA
60.55
LogP / Solubility
WLOGP
2.25
MLOGP
2
XLogP3
2.25
Consensus LogP
2.17
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.96
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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![CAS 1256359-85-9 1-(Pyrrolidin-1-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256359-85-9.gif)
![CAS 1256359-89-3 N,N-Dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256359-89-3.gif)
