CAS RN: 20820-77-3
1-Propene-1,2,3-tricarboxylic acid, trimethyl ester
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.20250917 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS20820-77-3
- Purity/Analytical Methods: >99.0%
20820-77-3 / trimethyl (Z)-prop-1-ene-1,2,3-tricarboxylate
Basic Information
CAS
20820-77-3
Multi CAS
No
Molecular Formula
C9H12O6
Molecular Weight
216.190000
Exact Mass
216.063388
SMILES
COC(=O)C/C(=C/C(=O)OC)/C(=O)OC
InChI
InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3/b6-4-
InChIKey
DZAIBGWGBBQGPZ-XQRVVYSFSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
48.75
TPSA
78.9
LogP / Solubility
WLOGP
-0.18
MLOGP
-0.15
Consensus LogP
-0.11
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
Class (SILICOS-IT)
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)
-4.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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