CAS RN: 6975-60-6
2-FURYLACETONE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS6975-60-6
- Purity/Analytical Methods: >99.0%
6975-60-6 / 1-(furan-2-yl)propan-2-one
Basic Information
CAS
6975-60-6
Multi CAS
Yes
Molecular Formula
C7H8O2
Molecular Weight
124.140000
Exact Mass
124.052429
InChI
InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChIKey
IQOJTGSBENZIOL-UHFFFAOYSA-N
Physical Properties
Melting Point
29 °C
Boiling Point
179.00 to 180.00 °C. @ 760.00 mm Hg
Density
1.074-1.080
Physical Description
Solid
Liquid; Aroma suggestive of raddish
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
33.09
TPSA
30.21
LogP / Solubility
WLOGP
1.41
MLOGP
1.23
XLogP3
0.8
Consensus LogP
1.15
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
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)
-2.48
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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