CAS RN: 863868-22-8
4-Methyl-2-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-benzonitrile
- Product code: SSC-195368
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: 0.1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
863868-22-8 / 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Basic Information
CAS
863868-22-8
Multi CAS
No
Molecular Formula
BC14H18NO2
Molecular Weight
243.110000
Exact Mass
243.143059
InChI
InChI=1S/C14H18BNO2/c1-10-6-7-11(9-16)12(8-10)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3
InChIKey
WJDTUXBXJIUSRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
71.61
TPSA
42.25
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
2.17
Consensus LogP
2.08
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67
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
1.5
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