CAS RN: 21388-25-0
3-Methylamino-2-methylpropionic acid methyl ester
- Product code: SSC-102544
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 |
21388-25-0 / methyl 2-methyl-3-(methylamino)propanoate
Basic Information
CAS
21388-25-0
Multi CAS
No
Molecular Formula
C6H13NO2
Molecular Weight
131.170000
Exact Mass
131.094629
SMILES
CC(CNC)C(=O)OC
InChI
InChI=1S/C6H13NO2/c1-5(4-7-2)6(8)9-3/h5,7H,4H2,1-3H3
InChIKey
SXSWYMMPWYAQNU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.11
TPSA
38.33
LogP / Solubility
WLOGP
0.01
XLogP3
0.2
Consensus LogP
0.07
Log S (ESOL)
-0.46
Class (ESOL)
Very soluble
Log S (Ali)
-0.65
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.89
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)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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