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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
263368-72-5 / (4-ethynylphenyl)boronic acid
Basic Information
CAS
263368-72-5
Multi CAS
No
Molecular Formula
C8H7BO2
Molecular Weight
145.950000
Exact Mass
146.053910
SMILES
B(C1=CC=C(C=C1)C#C)(O)O
InChI
InChI=1S/C8H7BO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6,10-11H
InChIKey
RRRYTONNYRBSRP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.2
TPSA
40.46
LogP / Solubility
WLOGP
-0.65
MLOGP
-0.58
XLogP3
-0.65
Consensus LogP
-0.63
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.29
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.19
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)
-4.07
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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