CAS RN: 2222401-85-4
2222401-85-4
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.20260417 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2222401-85-4
- Purity/Analytical Methods: >99.0%
2222401-85-4 / methyl 3-(1,3,2-dioxaborinan-2-yl)benzoate
Basic Information
CAS
2222401-85-4
Multi CAS
No
Molecular Formula
C11H13BO4
Molecular Weight
220.030000
Exact Mass
220.090689
SMILES
B1(OCCCO1)C2=CC(=CC=C2)C(=O)OC
InChI
InChI=1S/C11H13BO4/c1-14-11(13)9-4-2-5-10(8-9)12-15-6-3-7-16-12/h2,4-5,8H,3,6-7H2,1H3
InChIKey
APSGWMCVRPVUGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
59.69
TPSA
44.76
LogP / Solubility
WLOGP
0.61
MLOGP
0.54
XLogP3
0.61
Consensus LogP
0.59
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
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)
-3.63
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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