CAS RN: 1240041-69-3
2-cyano-N-((S)-1-phenylethyl)acetamide
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.20260204 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1240041-69-3
- Purity/Analytical Methods: >99.0%
1240041-69-3 / 2-cyano-N-[(1S)-1-phenylethyl]acetamide
Basic Information
CAS
1240041-69-3
Multi CAS
No
Molecular Formula
C11H12N2O
Molecular Weight
188.230000
Exact Mass
188.094963
SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)CC#N
InChI
InChI=1S/C11H12N2O/c1-9(13-11(14)7-8-12)10-5-3-2-4-6-10/h2-6,9H,7H2,1H3,(H,13,14)/t9-/m0/s1
InChIKey
RZFUCBLCIHIKHV-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.23
TPSA
52.89
LogP / Solubility
WLOGP
1.78
MLOGP
1.56
XLogP3
1.3
Consensus LogP
1.55
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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