Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 10g, 5g, 25g, 100g
- Available purity: ≥97%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥97% | 5 In Stock | Hong Kong | Inquiry |
| 1g | ≥97% | 5 In Stock | Shenzhen | Inquiry |
| 10g | ≥97% | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥97% | 4 In Stock | Hong Kong | Inquiry |
| 25g | ≥97% | 1 In Stock | Shanghai | Inquiry |
| 100g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
767-91-9 / 1-ethynyl-2-methoxybenzene
Basic Information
CAS
767-91-9
Multi CAS
Yes
Molecular Formula
C9H8O
Molecular Weight
132.160000
Exact Mass
132.057515
InChI
InChI=1S/C9H8O/c1-3-8-6-4-5-7-9(8)10-2/h1,4-7H,2H3
InChIKey
UFOVULIWACVAAC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.93
TPSA
9.23
LogP / Solubility
WLOGP
1.68
MLOGP
1.47
XLogP3
2.6
Consensus LogP
1.92
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-2.34
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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