CAS RN: 1704080-24-9
(3-chloro-4-(3-fluoropropoxy)phenyl)boronic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251109 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704080-24-9
- Purity/Analytical Methods: >99.0%
1704080-24-9 / [3-chloro-4-(3-fluoropropoxy)phenyl]boronic acid
Basic Information
CAS
1704080-24-9
Multi CAS
No
Molecular Formula
C9H11BClFO3
Molecular Weight
232.440000
Exact Mass
232.047380
SMILES
B(C1=CC(=C(C=C1)OCCCF)Cl)(O)O
InChI
InChI=1S/C9H11BClFO3/c11-8-6-7(10(13)14)2-3-9(8)15-5-1-4-12/h2-3,6,13-14H,1,4-5H2
InChIKey
GZFOXUDKAZOXLA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.36
TPSA
49.69
LogP / Solubility
WLOGP
0.76
MLOGP
0.67
XLogP3
0.76
Consensus LogP
0.73
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
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)
-3.6
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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![CAS 1704080-55-6 (4-(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy)-3-chlorophenyl)boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB82727433.gif)
