![CAS 942919-72-4 BENZENEMETHANAMINE, N,N-DIMETHYL-4-[1-(PHENYLSULFONYL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLO[2,3-B]PYRIDIN-2-YL]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/942919-72-4.gif)
CAS RN: 942919-72-4
BENZENEMETHANAMINE, N,N-DIMETHYL-4-[1-(PHENYLSULFONYL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLO[2,3-B]PYRIDIN-2-YL]-
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.20251015 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS942919-72-4
- Purity/Analytical Methods: >99.0%
942919-72-4 / 1-[4-[1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine
Basic Information
CAS
942919-72-4
Multi CAS
No
Molecular Formula
BC28H32N3O4S
Molecular Weight
517.500000
Exact Mass
517.220658
InChI
InChI=1S/C28H32BN3O4S/c1-27(2)28(3,4)36-29(35-27)24-16-17-30-26-23(24)18-25(21-14-12-20(13-15-21)19-31(5)6)32(26)37(33,34)22-10-8-7-9-11-22/h7-18H,19H2,1-6H3
InChIKey
KMPFYNPZTKSJHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
21
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
147.3
TPSA
73.66
LogP / Solubility
WLOGP
4.3
MLOGP
3.82
XLogP3
4.3
Consensus LogP
4.14
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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