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 | Shanghai | Inquiry |
128133-59-5 / 1-ethynyl-3-phenylmethoxybenzene
Basic Information
CAS
128133-59-5
Multi CAS
No
Molecular Formula
C15H12O
Molecular Weight
208.250000
Exact Mass
208.088815
SMILES
C#CC1=CC(=CC=C1)OCC2=CC=CC=C2
InChI
InChI=1S/C15H12O/c1-2-13-9-6-10-15(11-13)16-12-14-7-4-3-5-8-14/h1,3-11H,12H2
InChIKey
CNOZVDJTLDNZFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
65.15
TPSA
9.23
LogP / Solubility
WLOGP
3.25
MLOGP
2.86
XLogP3
4
Consensus LogP
3.37
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69
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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6′,6”-BIS(2-PYRIDYL)-2,2′:4′,4”:2”,2”’-QUATERPYRIDINE
- CAS RN: 128143-86-2
- Product Code: starshine_CAS128143-86-2
- Purity/Analytical method: >99.0%
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