CAS RN: 14230-18-3
1,2,4-Benzenetris(carboxylic acid ethyl) ester
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.20250415 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINB905447
14230-18-3 / triethyl benzene-1,2,4-tricarboxylate
Basic Information
CAS
14230-18-3
Multi CAS
No
Molecular Formula
C15H18O6
Molecular Weight
294.300000
Exact Mass
294.110338
SMILES
CCOC(=O)C1=CC(=C(C=C1)C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C15H18O6/c1-4-19-13(16)10-7-8-11(14(17)20-5-2)12(9-10)15(18)21-6-3/h7-9H,4-6H2,1-3H3
InChIKey
NGXQRWJDOKUJEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
74.31
TPSA
78.9
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
2.7
Consensus LogP
2.29
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
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