CAS RN: 1306948-45-7
Ethyl 3-(2-Cyano-N-methylacetamido)propanoate
- Product code: SSC-037285
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1306948-45-7 / ethyl 3-[(2-cyanoacetyl)-methylamino]propanoate
Basic Information
CAS
1306948-45-7
Multi CAS
No
Molecular Formula
C9H14N2O3
Molecular Weight
198.220000
Exact Mass
198.100442
SMILES
CCOC(=O)CCN(C)C(=O)CC#N
InChI
InChI=1S/C9H14N2O3/c1-3-14-9(13)5-7-11(2)8(12)4-6-10/h3-5,7H2,1-2H3
InChIKey
DVNCBZHLJHVJLS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
49.12
TPSA
70.4
LogP / Solubility
WLOGP
0.31
MLOGP
0.27
XLogP3
-0.2
Consensus LogP
0.13
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-3.71
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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