CAS RN: 845301-90-8
1-(3-Chlorophenyl)-5-fluoro-1,3-dihydro-2,1-benzoxaborole
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.20250822 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: LINC929020
845301-90-8 / 1-(3-chlorophenyl)-5-fluoro-3H-2,1-benzoxaborole
Basic Information
CAS
845301-90-8
Multi CAS
No
Molecular Formula
C13H9BCLFO
Molecular Weight
246.470000
Exact Mass
246.041901
InChI
InChI=1S/C13H9BClFO/c15-11-3-1-2-10(7-11)14-13-5-4-12(16)6-9(13)8-17-14/h1-7H,8H2
InChIKey
MXOJVXNNESHMSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
67.66
TPSA
9.23
LogP / Solubility
WLOGP
2.12
MLOGP
1.87
XLogP3
2.12
Consensus LogP
2.04
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72
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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