![CAS 724736-17-8 4-[(4-METHOXYBENZYL)AMINO]-4-OXOBUTANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/724736-17-8.gif)
CAS RN: 724736-17-8
4-[(4-METHOXYBENZYL)AMINO]-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.20251023 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS724736-17-8
- Purity/Analytical Methods: >99.0%
724736-17-8 / 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid
Basic Information
CAS
724736-17-8
Multi CAS
No
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
InChI
InChI=1S/C12H15NO4/c1-17-10-4-2-9(3-5-10)8-13-11(14)6-7-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKey
UCWWQJUWQZSRDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.71
TPSA
75.63
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
0.4
Consensus LogP
0.87
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately 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)
-3.33
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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