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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
39987-25-2 / methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate;hydrochloride
Basic Information
CAS
39987-25-2
Multi CAS
Yes
Molecular Formula
C6H12CLNO4
Molecular Weight
197.620000
Exact Mass
197.045486
InChI
InChI=1S/C6H11NO4.ClH/c1-10-5(8)3-7-4-6(9)11-2;/h7H,3-4H2,1-2H3;1H
InChIKey
IIWYYIACSUPJCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
44.15
TPSA
64.63
LogP / Solubility
WLOGP
-0.66
MLOGP
-0.58
XLogP3
-0.66
Consensus LogP
-0.63
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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