CAS RN: 303770-90-3
4-(3,5-dimethylanilino)-4-oxobutanoic 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.20260218 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS303770-90-3
- Purity/Analytical Methods: >99.0%
303770-90-3 / 4-(3,5-dimethylanilino)-4-oxobutanoic acid
Basic Information
CAS
303770-90-3
Multi CAS
No
Molecular Formula
C12H15NO3
Molecular Weight
221.250000
Exact Mass
221.105193
InChI
InChI=1S/C12H15NO3/c1-8-5-9(2)7-10(6-8)13-11(14)3-4-12(15)16/h5-7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
FIUYHKALQQJECD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
61.42
TPSA
66.4
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
1.6
Consensus LogP
1.86
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly 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)
-2.57
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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