CAS RN: 840529-98-8
4-Anilino-d5-4-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.20260606 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS840529-98-8
- Purity/Analytical Methods: >99.0%
840529-98-8 / 4-oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid
Basic Information
CAS
840529-98-8
Multi CAS
Yes
Molecular Formula
C10H11NO3
Molecular Weight
198.230000
Exact Mass
198.105277
InChI
InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/i1D,2D,3D,4D,5D
InChIKey
KTFGFGGLCMGYTP-RALIUCGRSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.94
TPSA
66.4
LogP / Solubility
WLOGP
1.49
MLOGP
1.31
XLogP3
0.6
Consensus LogP
1.13
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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