CAS RN: 1218790-23-8
tert-Butyl 6-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
- Product code: SSC-024650
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 | Beijing | Inquiry |
1218790-23-8 / tert-butyl 6-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
Basic Information
CAS
1218790-23-8
Multi CAS
No
Molecular Formula
C20H25BN2O4
Molecular Weight
368.200000
Exact Mass
368.190737
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CC(=C3)C#N)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H25BN2O4/c1-18(2,3)25-17(24)23-12-15(14-9-8-13(11-22)10-16(14)23)21-26-19(4,5)20(6,7)27-21/h8-10,12H,1-7H3
InChIKey
YDIXOIZBVRXBQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
104
TPSA
73.48
LogP / Solubility
WLOGP
3.6
MLOGP
3.18
XLogP3
3.6
Consensus LogP
3.46
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1218790-29-4 4-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1218790-29-4.gif)
