CAS RN: 631-31-2
1-ETHYL-1-METHYLSUCCINIC ACID
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.20260301 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS631-31-2
- Purity/Analytical Methods: >99.0%
631-31-2 / 2-ethyl-2-methylbutanedioic acid
Basic Information
CAS
631-31-2
Multi CAS
No
Molecular Formula
C7H12O4
Molecular Weight
160.170000
Exact Mass
160.073559
SMILES
CCC(C)(CC(=O)O)C(=O)O
InChI
InChI=1S/C7H12O4/c1-3-7(2,6(10)11)4-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
FDYJJKHDNNVUDR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.29
TPSA
74.6
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
0.5
Consensus LogP
0.77
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
-
-
-
retinyl stearate
- CAS RN: 631-87-8
- Product Code: starshine_CAS631-87-8
- Purity/Analytical method: >99.0%
-
-
