CAS RN: 2098425-93-3
2-Ethoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
- Product code: SSC-099748
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2098425-93-3 / 2-ethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Basic Information
CAS
2098425-93-3
Multi CAS
No
Molecular Formula
C15H20BNO3
Molecular Weight
273.140000
Exact Mass
273.153624
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C#N)OCC
InChI
InChI=1S/C15H20BNO3/c1-6-18-13-9-12(8-7-11(13)10-17)16-19-14(2,3)15(4,5)20-16/h7-9H,6H2,1-5H3
InChIKey
YVCZZGVNVNANMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
78.04
TPSA
51.48
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
2.26
Consensus LogP
2.17
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78
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
1.5
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