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: 0.25g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
947533-25-7 / [3-(cyanomethoxy)phenyl]boronic acid
Basic Information
CAS
947533-25-7
Multi CAS
No
Molecular Formula
BC8H8NO3
Molecular Weight
176.970000
Exact Mass
177.059723
InChI
InChI=1S/C8H8BNO3/c10-4-5-13-8-3-1-2-7(6-8)9(11)12/h1-3,6,11-12H,5H2
InChIKey
QEXGRJBUDVWWSC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.38
TPSA
73.48
LogP / Solubility
WLOGP
-0.73
MLOGP
-0.65
XLogP3
-0.73
Consensus LogP
-0.7
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.48
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.56
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)
-4.32
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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