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: 25g
- 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 |
|---|---|---|---|---|
| 25g | >97% | 0 Out of Stock | Beijing | Inquiry |
501-65-5 / 2-phenylethynylbenzene
Basic Information
CAS
501-65-5
Multi CAS
Yes
Molecular Formula
C14H10
Molecular Weight
178.230000
Exact Mass
178.078250
InChI
InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H
InChIKey
JRXXLCKWQFKACW-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid; [Merck Index] White crystalline powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
2
Molar refractivity
58.86
TPSA
0.0000
LogP / Solubility
WLOGP
3.09
MLOGP
2.71
XLogP3
4.8
Consensus LogP
3.53
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62
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
