CAS RN: 2612-56-8
3 4-DIETHOXYTOLUENE 96
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.20250823 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2612-56-8
- Purity/Analytical Methods: >99.0%
2612-56-8 / 1,2-diethoxy-4-methylbenzene
Basic Information
CAS
2612-56-8
Multi CAS
No
Molecular Formula
C11H16O2
Molecular Weight
180.240000
Exact Mass
180.115030
SMILES
CCOC1=C(C=C(C=C1)C)OCC
InChI
InChI=1S/C11H16O2/c1-4-12-10-7-6-9(3)8-11(10)13-5-2/h6-8H,4-5H2,1-3H3
InChIKey
ABJOFFUIJZDZBE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
53.52
TPSA
18.46
LogP / Solubility
WLOGP
2.79
MLOGP
2.45
XLogP3
3
Consensus LogP
2.75
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly 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)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 261-27-8 5H-[1]Benzopyrano[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/261-27-8.gif)
