CAS RN: 2225179-17-7
3-Bromo-5-(methoxymethyl)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.20251219 | 10mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2225179-17-7
- Purity/Analytical Methods: >99.0%
2225179-17-7 / [3-bromo-5-(methoxymethyl)phenyl]boronic acid
Basic Information
CAS
2225179-17-7
Multi CAS
No
Molecular Formula
C8H10BBrO3
Molecular Weight
244.880000
Exact Mass
243.990640
SMILES
B(C1=CC(=CC(=C1)Br)COC)(O)O
InChI
InChI=1S/C8H10BBrO3/c1-13-5-6-2-7(9(11)12)4-8(10)3-6/h2-4,11-12H,5H2,1H3
InChIKey
CPCQEGZYNVOYOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.68
TPSA
49.69
LogP / Solubility
WLOGP
0.28
MLOGP
0.25
XLogP3
0.28
Consensus LogP
0.27
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
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)
-4.02
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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