![CAS 397843-58-2 Boronic acid, [3-(4-morpholinylmethyl)phenyl]- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/397843-58-2.gif)
CAS RN: 397843-58-2
Boronic acid, [3-(4-morpholinylmethyl)phenyl]- (9CI)
- Product code: SSC-147515
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
397843-58-2 / [3-(morpholin-4-ylmethyl)phenyl]boronic acid
Basic Information
CAS
397843-58-2
Multi CAS
Yes
Molecular Formula
BC11H16NO3
Molecular Weight
221.060000
Exact Mass
221.122324
InChI
InChI=1S/C11H16BNO3/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-16-7-5-13/h1-3,8,14-15H,4-7,9H2
InChIKey
VTSDPGUSDVMXDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
62.36
TPSA
52.93
LogP / Solubility
WLOGP
-0.8
MLOGP
-0.7
XLogP3
-0.8
Consensus LogP
-0.77
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-0.79
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.79
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)
-4.64
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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