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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1293362-78-3 / (4-methyl-3-phenylphenyl)boronic acid
Basic Information
CAS
1293362-78-3
Multi CAS
No
Molecular Formula
C13H13BO2
Molecular Weight
212.050000
Exact Mass
212.100860
SMILES
B(C1=CC(=C(C=C1)C)C2=CC=CC=C2)(O)O
InChI
InChI=1S/C13H13BO2/c1-10-7-8-12(14(15)16)9-13(10)11-5-3-2-4-6-11/h2-9,15-16H,1H3
InChIKey
HGJRATBOKHZFNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.44
TPSA
40.46
LogP / Solubility
WLOGP
1.34
MLOGP
1.18
XLogP3
1.34
Consensus LogP
1.29
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately 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)
-3.06
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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