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: 25g, 100g, 500g, 1000g
- Available purity: >97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
42558-54-3 / methyl 4-methyl-3-oxopentanoate
Basic Information
CAS
42558-54-3
Multi CAS
Yes
Molecular Formula
C7H12O3
Molecular Weight
144.170000
Exact Mass
144.078644
InChI
InChI=1S/C7H12O3/c1-5(2)6(8)4-7(9)10-3/h5H,4H2,1-3H3
InChIKey
HNNFDXWDCFCVDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
36.48
TPSA
43.37
LogP / Solubility
WLOGP
0.77
MLOGP
0.67
XLogP3
1
Consensus LogP
0.81
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.3
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)
-3.05
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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- CAS RN: 2795-50-8
- Product Code: ICTE1022
- Purity/Analytical method: >98.0%(GC)
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