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: 25ml
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 25ml | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
3852-11-7 / methyl 3-methoxy-2-methylpropanoate
Basic Information
CAS
3852-11-7
Multi CAS
Yes
Molecular Formula
C6H12O3
Molecular Weight
132.160000
Exact Mass
132.078644
InChI
InChI=1S/C6H12O3/c1-5(4-8-2)6(7)9-3/h5H,4H2,1-3H3
InChIKey
LYLUAHKXJUQFDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
33.06
TPSA
35.53
LogP / Solubility
WLOGP
0.44
MLOGP
0.38
XLogP3
0.5
Consensus LogP
0.44
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.25
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)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
