CAS RN: 65996-11-4
1-carbethoxy-1-cyano-2-methyl-4-dimethylamino-1,4-butadiene
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250118 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC926879
65996-11-4 / ethyl 2-cyano-5-(dimethylamino)-3-methylpenta-2,4-dienoate
Basic Information
CAS
65996-11-4
Multi CAS
Yes
Molecular Formula
C11H16N2O2
Molecular Weight
208.260000
Exact Mass
208.121178
InChI
InChI=1S/C11H16N2O2/c1-5-15-11(14)10(8-12)9(2)6-7-13(3)4/h6-7H,5H2,1-4H3/b7-6+,10-9+
InChIKey
VDGOQCNJUUVNIU-AVQMFFATSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
57.77
TPSA
53.33
LogP / Solubility
WLOGP
1.46
MLOGP
1.29
XLogP3
2
Consensus LogP
1.58
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: LINH926532
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