CAS RN: 28664-35-9

4,5-Dimethyl-3-hydroxy-2(5H)-furanone (ca. 14% in Propylene Glycol, ca. 1.2mol/L)

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  • Product code: ICTD1851
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28664-35-9 / 4-hydroxy-2,3-dimethyl-2H-furan-5-one

Standard CAS: 28664-35-9 Multi CAS: Yes

Basic Information

CAS
28664-35-9
Multi CAS
Yes
Molecular Formula
C6H8O3
Molecular Weight
128.130000
Exact Mass
128.047344
InChI
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3
InChIKey
UNYNVICDCJHOPO-UHFFFAOYSA-N

Physical Properties

Melting Point
25.00 to 29.00 °C. @ 760.00 mm Hg
Boiling Point
93.00 to 95.00 °C. @ 2.00 mm Hg
Physical Description
Liquid clear, yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
30.88
TPSA
46.53

LogP / Solubility

WLOGP
0.76
MLOGP
0.66
XLogP3
0.4
Consensus LogP
0.61
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.13
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)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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