![CAS 1704073-79-9 (3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl)boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB42720951.gif)
CAS RN: 1704073-79-9
(3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)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.20251201 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704073-79-9
- Purity/Analytical Methods: >99.0%
1704073-79-9 / [3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]boronic acid
Basic Information
CAS
1704073-79-9
Multi CAS
No
Molecular Formula
C13H18BNO6S
Molecular Weight
327.200000
Exact Mass
327.094789
SMILES
B(C1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)OCCO3)(O)O
InChI
InChI=1S/C13H18BNO6S/c16-14(17)11-2-1-3-12(10-11)22(18,19)15-6-4-13(5-7-15)20-8-9-21-13/h1-3,10,16-17H,4-9H2
InChIKey
RUBUCZBPECCTNI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
78.9
TPSA
96.3
LogP / Solubility
WLOGP
-1.11
MLOGP
-0.96
XLogP3
-1.11
Consensus LogP
-1.06
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
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)
-5.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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