![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)
CAS RN: 1704080-55-6
(4-(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy)-3-chlorophenyl)boronic acid
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250718 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704080-55-6
- Purity/Analytical Methods: >99.0%
1704080-55-6 / [3-chloro-4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy]phenyl]boronic acid
Basic Information
CAS
1704080-55-6
Multi CAS
No
Molecular Formula
C15H21BClNO5
Molecular Weight
341.600000
Exact Mass
341.120131
SMILES
B(C1=CC(=C(C=C1)OCCN2CCC3(CC2)OCCO3)Cl)(O)O
InChI
InChI=1S/C15H21BClNO5/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
MDYYGBFMPMJZGD-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
87.08
TPSA
71.39
LogP / Solubility
WLOGP
0.24
MLOGP
0.23
XLogP3
0.24
Consensus LogP
0.24
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-4.64
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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![CAS 1704081-85-5 6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[d]iMidazole hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB62734749.gif)