CAS RN: 1122568-03-9
2-(2-Methoxyethyl)phenylboronic 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.20251118 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1122568-03-9
- Purity/Analytical Methods: >99.0%
1122568-03-9 / [2-(2-methoxyethyl)phenyl]boronic acid
2-(2-Methoxyethyl)phenylboronic acid | (2-(2-Methoxyethyl)phenyl)boronic acid | [2-(2-methoxyethyl)phenyl]boronic acid
Basic Information
CAS
1122568-03-9
Multi CAS
No
Molecular Formula
C9H13BO3
Molecular Weight
180.010000
Exact Mass
180.095774
SMILES
B(C1=CC=CC=C1CCOC)(O)O
InChI
InChI=1S/C9H13BO3/c1-13-7-6-8-4-2-3-5-9(8)10(11)12/h2-5,11-12H,6-7H2,1H3
InChIKey
ZTEYMAAFQHBRPI-UHFFFAOYSA-N
Synonyms
2-(2-Methoxyethyl)phenylboronic acid
(2-(2-Methoxyethyl)phenyl)boronic acid
[2-(2-methoxyethyl)phenyl]boronic acid
MFCD22380339
SCHEMBL2543536
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.85
TPSA
49.69
LogP / Solubility
WLOGP
-0.44
MLOGP
-0.39
XLogP3
-0.44
Consensus LogP
-0.42
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-0.72
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.94
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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