CAS RN: 684648-44-0
3-chlorophenylboronic acid-1,3-propanediol ester
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.20251119 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS684648-44-0
- Purity/Analytical Methods: >99.0%
684648-44-0 / 2-(3-chlorophenyl)-1,3,2-dioxaborinane
Basic Information
CAS
684648-44-0
Multi CAS
Yes
Molecular Formula
C9H10BCLO2
Molecular Weight
196.440000
Exact Mass
196.046237
InChI
InChI=1S/C9H10BClO2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1,3-4,7H,2,5-6H2
InChIKey
ZRFONUAUVSVJOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.36
TPSA
18.46
LogP / Solubility
WLOGP
1.47
MLOGP
1.3
XLogP3
1.47
Consensus LogP
1.41
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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