![CAS 1704082-85-8 (4-(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy)-3-fluorophenyl)boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB52729007.gif)
CAS RN: 1704082-85-8
(4-(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy)-3-fluorophenyl)boronic acid
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250505 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704082-85-8
- Purity/Analytical Methods: >99.0%
1704082-85-8 / [4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]-3-fluorophenyl]boronic acid
Basic Information
CAS
1704082-85-8
Multi CAS
No
Molecular Formula
C15H21BFNO5
Molecular Weight
325.140000
Exact Mass
325.149681
SMILES
B(C1=CC(=C(C=C1)OCCN2CCC3(CC2)OCCO3)F)(O)O
InChI
InChI=1S/C15H21BFNO5/c17-13-11-12(16(19)20)1-2-14(13)21-8-7-18-5-3-15(4-6-18)22-9-10-23-15/h1-2,11,19-20H,3-10H2
InChIKey
LRGRRWWXQAYZAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
82.03
TPSA
71.39
LogP / Solubility
WLOGP
-0.28
MLOGP
-0.23
XLogP3
-0.28
Consensus LogP
-0.26
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
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)
-4.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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