![CAS 886547-94-0 1-(Benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-3-boronic acid pinacol ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/886547-94-0.gif)
CAS RN: 886547-94-0
1-(Benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-3-boronic acid pinacol ester
- Product code: SSC-200099
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
886547-94-0 / 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
Basic Information
CAS
886547-94-0
Multi CAS
Yes
Molecular Formula
BC19H21N2O4S
Molecular Weight
384.300000
Exact Mass
384.131509
InChI
InChI=1S/C19H21BN2O4S/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14/h5-13H,1-4H3
InChIKey
KZANVIJXSQABKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
104.47
TPSA
70.42
LogP / Solubility
WLOGP
2.57
MLOGP
2.29
XLogP3
2.57
Consensus LogP
2.48
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
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
Yes
Log Kp (skin permeation)
-3.24
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
3
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![CAS 886588-63-2 1H-Purine-2,6-dione, 7-(2-butyn-1-yl)-8-[(3R)-3-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1-piperidinyl]-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/886588-63-2.gif)
