![CAS 1704074-09-8 (2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4,5-difluorophenyl)boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB92727399.gif)
CAS RN: 1704074-09-8
(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4,5-difluorophenyl)boronic acid
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250313 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704074-09-8
- Purity/Analytical Methods: >99.0%
1704074-09-8 / [2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4,5-difluorophenyl]boronic acid
Basic Information
CAS
1704074-09-8
Multi CAS
No
Molecular Formula
C13H16BF2NO6S
Molecular Weight
363.100000
Exact Mass
363.075945
SMILES
B(C1=CC(=C(C=C1S(=O)(=O)N2CCC3(CC2)OCCO3)F)F)(O)O
InChI
InChI=1S/C13H16BF2NO6S/c15-10-7-9(14(18)19)12(8-11(10)16)24(20,21)17-3-1-13(2-4-17)22-5-6-23-13/h7-8,18-19H,1-6H2
InChIKey
OIGIUIBIJOKUKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
78.81
TPSA
96.3
LogP / Solubility
WLOGP
-0.83
MLOGP
-0.71
XLogP3
-0.83
Consensus LogP
-0.79
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.52
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
3.5
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