CAS RN: 698-71-5
3-ETHYL-5-METHYLPHENOL
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250406 | 25mg / 100mg / 250mg / 1g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS698-71-5
- Purity/Analytical Methods: >99.0%
698-71-5 / 3-ethyl-5-methylphenol
Basic Information
CAS
698-71-5
Multi CAS
No
Molecular Formula
C9H12O
Molecular Weight
136.190000
Exact Mass
136.088815
InChI
InChI=1S/C9H12O/c1-3-8-4-7(2)5-9(10)6-8/h4-6,10H,3H2,1-2H3
InChIKey
XTCHLXABLZQNNN-UHFFFAOYSA-N
Physical Properties
Melting Point
54 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.22
TPSA
20.23
LogP / Solubility
WLOGP
2.26
MLOGP
1.98
XLogP3
2.8
Consensus LogP
2.35
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
