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 | Shanghai | Inquiry |
21759-69-3 / methyl (E)-3-(methylamino)but-2-enoate
Basic Information
CAS
21759-69-3
Multi CAS
No
Molecular Formula
C6H11NO2
Molecular Weight
129.160000
Exact Mass
129.078979
SMILES
C/C(=C\C(=O)OC)/NC
InChI
InChI=1S/C6H11NO2/c1-5(7-2)4-6(8)9-3/h4,7H,1-3H3/b5-4+
InChIKey
QAKYFFYZPIPLDN-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.83
TPSA
38.33
LogP / Solubility
WLOGP
0.28
MLOGP
0.24
XLogP3
1.3
Consensus LogP
0.61
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.97
Class (SILICOS-IT)
Very 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)
-3.31
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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