CAS RN: 636-44-2
2,5-Dimethyl-3-furancarboxylic Acid
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTD3863
- Purity/Analytical Methods: >98.0%(GC)(T)
636-44-2 / 2,5-dimethylfuran-3-carboxylic acid
Basic Information
CAS
636-44-2
Multi CAS
Yes
Molecular Formula
C7H8O3
Molecular Weight
140.140000
Exact Mass
140.047344
InChI
InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
InChIKey
CNTHHNPBADVTRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.14
TPSA
50.44
LogP / Solubility
WLOGP
1.59
MLOGP
1.4
XLogP3
1.3
Consensus LogP
1.43
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-2.44
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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4-Acetoxy-2,5-dimethyl-3(2H)-furanone
- CAS RN: 4166-20-5
- Product Code: ICTA2192
- Purity/Analytical method: >97.0%(GC)
