CAS RN: 1218790-24-9
1-BOC-6-chloroindole-3-boronic acid, pinacol ester
- Product code: SSC-024651
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 |
1218790-24-9 / tert-butyl 6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
Basic Information
CAS
1218790-24-9
Multi CAS
No
Molecular Formula
C19H25BClNO4
Molecular Weight
377.700000
Exact Mass
377.156516
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CC(=C3)Cl)C(=O)OC(C)(C)C
InChI
InChI=1S/C19H25BClNO4/c1-17(2,3)24-16(23)22-11-14(13-9-8-12(21)10-15(13)22)20-25-18(4,5)19(6,7)26-20/h8-11H,1-7H3
InChIKey
JFNOJLRXOALBQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
104.3
TPSA
49.69
LogP / Solubility
WLOGP
4.38
MLOGP
3.87
XLogP3
4.38
Consensus LogP
4.21
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.87
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.92
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)
