CAS RN: 1704066-84-1
(3-(3-ethoxypropoxy)phenyl)boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260427 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704066-84-1
- Purity/Analytical Methods: >99.0%
1704066-84-1 / [3-(3-ethoxypropoxy)phenyl]boronic acid
Basic Information
CAS
1704066-84-1
Multi CAS
No
Molecular Formula
C11H17BO4
Molecular Weight
224.060000
Exact Mass
224.121989
SMILES
B(C1=CC(=CC=C1)OCCCOCC)(O)O
InChI
InChI=1S/C11H17BO4/c1-2-15-7-4-8-16-11-6-3-5-10(9-11)12(13)14/h3,5-6,9,13-14H,2,4,7-8H2,1H3
InChIKey
MGPRCUWCMVYHSC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
62.87
TPSA
58.92
LogP / Solubility
WLOGP
0.17
MLOGP
0.15
XLogP3
0.17
Consensus LogP
0.16
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-3.96
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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