CAS RN: 2364-50-3
Isovaleranilide
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.20251106 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2364-50-3
- Purity/Analytical Methods: >99.0%
2364-50-3 / 3-methyl-N-phenylbutanamide
Basic Information
CAS
2364-50-3
Multi CAS
No
Molecular Formula
C11H15NO
Molecular Weight
177.240000
Exact Mass
177.115364
SMILES
CC(C)CC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C11H15NO/c1-9(2)8-11(13)12-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13)
InChIKey
WQRPHHIOZYGAMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.53
TPSA
29.1
LogP / Solubility
WLOGP
2.67
MLOGP
2.35
XLogP3
2.5
Consensus LogP
2.51
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
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)
-1.9
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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