![CAS 950511-17-8 2-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/950511-17-8.gif)
CAS RN: 950511-17-8
2-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine
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.20260112 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS950511-17-8
- Purity/Analytical Methods: >99.0%
950511-17-8 / 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
Basic Information
CAS
950511-17-8
Multi CAS
No
Molecular Formula
B2C22H24N2O2
Molecular Weight
370.100000
Exact Mass
370.202388
InChI
InChI=1S/C22H24B2N2O2/c1-21(2)22(3,4)28-24(27-21)17-11-7-10-16(14-17)23-25-18-12-5-8-15-9-6-13-19(26-23)20(15)18/h5-14,25-26H,1-4H3
InChIKey
DUHMHQCZFHLKDR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
118.74
TPSA
42.52
LogP / Solubility
WLOGP
3.37
MLOGP
2.99
XLogP3
3.37
Consensus LogP
3.24
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.58
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
3.5
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