CAS RN: 126829-31-0
1-ETHYNYL-2,6-DIMETHOXY-BENZENE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260310 | 50mg | In stock | Inquiry |
- Product code: SSC-034056
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 | Shenzhen | Inquiry |
126829-31-0 / 2-ethynyl-1,3-dimethoxybenzene
Basic Information
CAS
126829-31-0
Multi CAS
No
Molecular Formula
C10H10O2
Molecular Weight
162.180000
Exact Mass
162.068080
SMILES
COC1=C(C(=CC=C1)OC)C#C
InChI
InChI=1S/C10H10O2/c1-4-8-9(11-2)6-5-7-10(8)12-3/h1,5-7H,2-3H3
InChIKey
SDMBIXSWLMFUFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.48
TPSA
18.46
LogP / Solubility
WLOGP
1.69
MLOGP
1.48
XLogP3
2.8
Consensus LogP
1.99
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-2.51
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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