CAS RN: 1540-34-7
3-Ethyl-2,4-pentanedione
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTE0405
- Purity/Analytical Methods: >90.0%(GC)
1540-34-7 / 3-ethylpentane-2,4-dione
Basic Information
CAS
1540-34-7
Multi CAS
No
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
CCC(C(=O)C)C(=O)C
InChI
InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3
InChIKey
GUARKOVVHJSMRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
35.14
TPSA
34.14
LogP / Solubility
WLOGP
1.19
MLOGP
1.04
XLogP3
0.7
Consensus LogP
0.98
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-2.66
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
