![CAS 882562-39-2 1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-ylboronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/882562-39-2.gif)
CAS RN: 882562-39-2
1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-ylboronic acid
- Product code: SSC-198794
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 |
882562-39-2 / [1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]boronic acid
Basic Information
CAS
882562-39-2
Multi CAS
Yes
Molecular Formula
BC14H13N2O4S
Molecular Weight
316.100000
Exact Mass
316.068908
InChI
InChI=1S/C14H13BN2O4S/c1-10-4-6-11(7-5-10)22(20,21)17-9-13(15(18)19)12-3-2-8-16-14(12)17/h2-9,18-19H,1H3
InChIKey
ZJMVMHYCONCGCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
83.32
TPSA
92.42
LogP / Solubility
WLOGP
0.26
MLOGP
0.24
XLogP3
0.26
Consensus LogP
0.25
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.46
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 882562-73-4 “3-iodo-1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[3,2-c]pyridine” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/882562-73-4.gif)
