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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1315342-15-4 / (4-ethoxy-2,6-dimethylphenyl)boronic acid
Basic Information
CAS
1315342-15-4
Multi CAS
No
Molecular Formula
C10H15BO3
Molecular Weight
194.040000
Exact Mass
194.111425
SMILES
B(C1=C(C=C(C=C1C)OCC)C)(O)O
InChI
InChI=1S/C10H15BO3/c1-4-14-9-5-7(2)10(11(12)13)8(3)6-9/h5-6,12-13H,4H2,1-3H3
InChIKey
GXRDZDWVEGEKPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.91
TPSA
49.69
LogP / Solubility
WLOGP
0.38
MLOGP
0.34
XLogP3
0.38
Consensus LogP
0.37
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-3.63
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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