CAS RN: 22940-86-9
Ethanone, 1-(3,5-dimethyl-2-furanyl)-
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS22940-86-9
- Purity/Analytical Methods: >99.0%
22940-86-9 / 1-(3,5-dimethylfuran-2-yl)ethanone
Basic Information
CAS
22940-86-9
Multi CAS
No
Molecular Formula
C8H10O2
Molecular Weight
138.160000
Exact Mass
138.068080
SMILES
CC1=CC(=C(O1)C(=O)C)C
InChI
InChI=1S/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3
InChIKey
SQWQZVDNBPEROH-UHFFFAOYSA-N
Physical Properties
Melting Point
17.00 to 18.00 °C. @ 760.00 mm Hg
Boiling Point
195.00 to 198.00 °C. @ 760.00 mm Hg
Density
1.041-1.047
Physical Description
Colourless liquid to solid; Sweet balsamic aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.19
TPSA
30.21
LogP / Solubility
WLOGP
2.1
MLOGP
1.84
XLogP3
1.8
Consensus LogP
1.91
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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