CAS RN: 13616-34-7
(E)-3-(Dimethylamino)-2-methoxyacrylaldehyde
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.20251007 | 50mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS13616-34-7
- Purity/Analytical Methods: >99.0%
13616-34-7 / (E)-3-(dimethylamino)-2-methoxyprop-2-enal
Basic Information
CAS
13616-34-7
Multi CAS
No
Molecular Formula
C6H11NO2
Molecular Weight
129.160000
Exact Mass
129.078979
SMILES
CN(C)/C=C(\C=O)/OC
InChI
InChI=1S/C6H11NO2/c1-7(2)4-6(5-8)9-3/h4-5H,1-3H3/b6-4+
InChIKey
RQHGOEZWYCFGCY-GQCTYLIASA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
34.84
TPSA
29.54
LogP / Solubility
WLOGP
0.23
MLOGP
0.2
XLogP3
0.3
Consensus LogP
0.24
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.79
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.05
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)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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