![CAS 4039-83-2 1-methoxy-4-[(2-propyn-1-yloxy)methyl]benzene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/4039-83-2.gif)
CAS RN: 4039-83-2
1-methoxy-4-[(2-propyn-1-yloxy)methyl]benzene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250419 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS4039-83-2
- Purity/Analytical Methods: >99.0%
4039-83-2 / 1-methoxy-4-(prop-2-ynoxymethyl)benzene
Basic Information
CAS
4039-83-2
Multi CAS
No
Molecular Formula
C11H12O2
Molecular Weight
176.210000
Exact Mass
176.083730
InChI
InChI=1S/C11H12O2/c1-3-8-13-9-10-4-6-11(12-2)7-5-10/h1,4-7H,8-9H2,2H3
InChIKey
LYMNVTPWRJLPGV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
51.48
TPSA
18.46
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.8
Consensus LogP
1.75
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.48
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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