CAS RN: 15601-92-0
2-methyl-3-oxo-3-(phenylamino)propanoic 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.20250224 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS15601-92-0
- Purity/Analytical Methods: >99.0%
15601-92-0 / 3-anilino-2-methyl-3-oxopropanoic acid
Basic Information
CAS
15601-92-0
Multi CAS
No
Molecular Formula
C10H11NO3
Molecular Weight
193.200000
Exact Mass
193.073893
SMILES
CC(C(=O)NC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C10H11NO3/c1-7(10(13)14)9(12)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)
InChIKey
QBCURMALTJZCPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.87
TPSA
66.4
LogP / Solubility
WLOGP
1.35
MLOGP
1.18
XLogP3
1.7
Consensus LogP
1.41
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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