CAS RN: 6439-57-2
Monobutyl Itaconate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-174156
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
6439-57-2 / 4-butoxy-2-methylidene-4-oxobutanoic acid
Basic Information
CAS
6439-57-2
Multi CAS
Yes
Molecular Formula
C9H14O4
Molecular Weight
186.200000
Exact Mass
186.089209
InChI
InChI=1S/C9H14O4/c1-3-4-5-13-8(10)6-7(2)9(11)12/h2-6H2,1H3,(H,11,12)
InChIKey
VVAAYFMMXYRORI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.26
TPSA
63.6
LogP / Solubility
WLOGP
1.36
MLOGP
1.2
XLogP3
1.4
Consensus LogP
1.32
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately 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)
-2.89
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
