CAS RN: 22241-00-5
Ethanone, 1-(5-amino-2-methylphenyl)- (9CI)
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.20250529 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS22241-00-5
- Purity/Analytical Methods: >99.0%
22241-00-5 / 1-(5-amino-2-methylphenyl)ethanone
Basic Information
CAS
22241-00-5
Multi CAS
No
Molecular Formula
C9H11NO
Molecular Weight
149.190000
Exact Mass
149.084064
SMILES
CC1=C(C=C(C=C1)N)C(=O)C
InChI
InChI=1S/C9H11NO/c1-6-3-4-8(10)5-9(6)7(2)11/h3-5H,10H2,1-2H3
InChIKey
AIQBRIXHBHSDMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.6
TPSA
43.09
LogP / Solubility
WLOGP
1.78
MLOGP
1.56
XLogP3
1.3
Consensus LogP
1.55
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-2.37
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
1.5
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