CAS RN: 628-66-0
Trimethylene acetate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-172142
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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628-66-0 / 3-acetyloxypropyl acetate
Basic Information
CAS
628-66-0
Multi CAS
Yes
Molecular Formula
C7H12O4
Molecular Weight
160.170000
Exact Mass
160.073559
InChI
InChI=1S/C7H12O4/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3
InChIKey
DSVGICPKBRQDDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
37.88
TPSA
52.6
LogP / Solubility
WLOGP
0.5
MLOGP
0.44
XLogP3
0.4
Consensus LogP
0.45
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-3.34
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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