CAS RN: 17343-54-3
(S)-benzyl 1-cyanoethylcarbaMate
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.20250711 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS17343-54-3
- Purity/Analytical Methods: >99.0%
17343-54-3 / benzyl N-[(1S)-1-cyanoethyl]carbamate
Basic Information
CAS
17343-54-3
Multi CAS
No
Molecular Formula
C11H12N2O2
Molecular Weight
204.220000
Exact Mass
204.089878
SMILES
C[C@@H](C#N)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C11H12N2O2/c1-9(7-12)13-11(14)15-8-10-5-3-2-4-6-10/h2-6,9H,8H2,1H3,(H,13,14)/t9-/m0/s1
InChIKey
RKPTZVZVBGXQSI-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.84
TPSA
62.12
LogP / Solubility
WLOGP
1.82
MLOGP
1.61
XLogP3
1.6
Consensus LogP
1.68
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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