CAS RN: 1215849-96-9
ethyl 2-cyano-3-(3,4-dichlorophenyl)acryloylcarbamate
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.20250627 | 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1215849-96-9
- Purity/Analytical Methods: >99.0%
1215849-96-9 / ethyl N-[(E)-2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate
Basic Information
CAS
1215849-96-9
Multi CAS
No
Molecular Formula
C13H10Cl2N2O3
Molecular Weight
313.130000
Exact Mass
312.006848
SMILES
CCOC(=O)NC(=O)/C(=C/C1=CC(=C(C=C1)Cl)Cl)/C#N
InChI
InChI=1S/C13H10Cl2N2O3/c1-2-20-13(19)17-12(18)9(7-16)5-8-3-4-10(14)11(15)6-8/h3-6H,2H2,1H3,(H,17,18,19)/b9-5+
InChIKey
MDFDJDSQTKNBQU-WEVVVXLNSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.22
TPSA
79.19
LogP / Solubility
WLOGP
3.17
MLOGP
2.81
XLogP3
3.4
Consensus LogP
3.13
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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