CAS RN: 17422-12-7
methyl 2-methyl-3-oxopentanoate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260609 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Hebei | 5-7 business days | Inquiry |
- Product code: starshine_CAS17422-12-7
- Purity/Analytical Methods: >99.0%
17422-12-7 / methyl 2-methyl-3-oxopentanoate
Basic Information
CAS
17422-12-7
Multi CAS
No
Molecular Formula
C7H12O3
Molecular Weight
144.170000
Exact Mass
144.078644
SMILES
CCC(=O)C(C)C(=O)OC
InChI
InChI=1S/C7H12O3/c1-4-6(8)5(2)7(9)10-3/h5H,4H2,1-3H3
InChIKey
AVNZOGNVFGETNQ-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
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501
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