CAS RN: 628-67-1
1,4-Diacetoxybutane
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260526 | 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong, Hebei | Inquiry |
- Product code: ICTB1232
- Purity/Analytical Methods: >98.0%(GC)
628-67-1 / 4-acetyloxybutyl acetate
Basic Information
CAS
628-67-1
Multi CAS
No
Molecular Formula
C8H14O4
Molecular Weight
174.190000
Exact Mass
174.089209
InChI
InChI=1S/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3
InChIKey
XUKSWKGOQKREON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
42.5
TPSA
52.6
LogP / Solubility
WLOGP
0.89
MLOGP
0.78
XLogP3
0.7
Consensus LogP
0.79
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
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)
-3.15
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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