![CAS 2058052-40-5 1-(phenylsulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2058052-40-5.png)
CAS RN: 2058052-40-5
1-(phenylsulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260226 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2058052-40-5
- Purity/Analytical Methods: >99.0%
2058052-40-5 / 1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
Basic Information
CAS
2058052-40-5
Multi CAS
No
Molecular Formula
C19H21BN2O4S
Molecular Weight
384.300000
Exact Mass
384.131509
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(N=C2)N(C=C3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C19H21BN2O4S/c1-18(2)19(3,4)26-20(25-18)15-12-14-10-11-22(17(14)21-13-15)27(23,24)16-8-6-5-7-9-16/h5-13H,1-4H3
InChIKey
CEKIGIMAICWTOY-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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