CAS RN: 1704067-37-7
(3-(3-ethoxypropoxy)-4-Methylphenyl)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.20251102 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704067-37-7
- Purity/Analytical Methods: >99.0%
1704067-37-7 / [3-(3-ethoxypropoxy)-4-methylphenyl]boronic acid
Basic Information
CAS
1704067-37-7
Multi CAS
No
Molecular Formula
C12H19BO4
Molecular Weight
238.090000
Exact Mass
238.137639
SMILES
B(C1=CC(=C(C=C1)C)OCCCOCC)(O)O
InChI
InChI=1S/C12H19BO4/c1-3-16-7-4-8-17-12-9-11(13(14)15)6-5-10(12)2/h5-6,9,14-15H,3-4,7-8H2,1-2H3
InChIKey
AFAUBBGSFSIHKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.61
TPSA
58.92
LogP / Solubility
WLOGP
0.48
MLOGP
0.43
XLogP3
0.48
Consensus LogP
0.46
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.45
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)
-3.83
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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