CAS RN: 943552-01-0
6-Methyl-2-p-tolyl-1,3,6,2-dioxazaborocane-4,8-dione
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.20250112 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS943552-01-0
- Purity/Analytical Methods: >99.0%
943552-01-0 / 6-methyl-2-(4-methylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione
Basic Information
CAS
943552-01-0
Multi CAS
Yes
Molecular Formula
BC12H14NO4
Molecular Weight
247.060000
Exact Mass
247.101588
InChI
InChI=1S/C12H14BNO4/c1-9-3-5-10(6-4-9)13-17-11(15)7-14(2)8-12(16)18-13/h3-6H,7-8H2,1-2H3
InChIKey
XXJWDGQXUAQEKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
66.25
TPSA
55.84
LogP / Solubility
WLOGP
-0.28
MLOGP
-0.24
XLogP3
-0.28
Consensus LogP
-0.27
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
Class (SILICOS-IT)
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)
-4.42
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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