CAS RN: 197223-36-2
2,3,5,6-TetraMethylphenylboronic acid
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-093006
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 |
197223-36-2 / (2,3,5,6-tetramethylphenyl)boronic acid
Basic Information
CAS
197223-36-2
Multi CAS
No
Molecular Formula
C10H15BO2
Molecular Weight
178.040000
Exact Mass
178.116510
SMILES
B(C1=C(C(=CC(=C1C)C)C)C)(O)O
InChI
InChI=1S/C10H15BO2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5,12-13H,1-4H3
InChIKey
BCMVUEOVWMZJBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.22
TPSA
40.46
LogP / Solubility
WLOGP
0.6
MLOGP
0.53
XLogP3
0.6
Consensus LogP
0.58
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-3.38
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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