CAS RN: 1884492-36-7
4-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
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.20250811 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1884492-36-7
- Purity/Analytical Methods: >99.0%
1884492-36-7 / 4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
Basic Information
CAS
1884492-36-7
Multi CAS
No
Molecular Formula
C12H11BN2O4
Molecular Weight
258.040000
Exact Mass
258.081187
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-4-2-9(6-14)3-5-10/h2-5H,7-8H2,1H3
InChIKey
GSZJATWIBFKRFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
66.23
TPSA
79.63
LogP / Solubility
WLOGP
-0.71
MLOGP
-0.62
XLogP3
-0.71
Consensus LogP
-0.68
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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