CAS RN: 21218-94-0
4-Phenoxybenzoic acid methyl ester
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250106 | 100mg | In stock | Shanghai, Shenzhen, Tianjin, Chengdu | Inquiry |
| Batchno.20250423 | 1g | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
| Batchno.20251204 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250504 | 5g | Out of stock | Inquiry |
- Product code: starshine_CAS21218-94-0
- Purity/Analytical Methods: >99.0%
21218-94-0 / methyl 4-phenoxybenzoate
Basic Information
CAS
21218-94-0
Multi CAS
No
Molecular Formula
C14H12O3
Molecular Weight
228.240000
Exact Mass
228.078644
SMILES
COC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2
InChI
InChI=1S/C14H12O3/c1-16-14(15)11-7-9-13(10-8-11)17-12-5-3-2-4-6-12/h2-10H,1H3
InChIKey
XMXLYEKPSHVLKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
64.3
TPSA
35.53
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
3.6
Consensus LogP
3.25
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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