CAS RN: 39251-88-2
FEMA 3518
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7 package records6 with current stock3 grade groups
- Product code: starshine_CAS39251-88-2
- Purity/Analytical Methods: >99.0%
39251-88-2 / octyl furan-2-carboxylate
Basic Information
CAS
39251-88-2
Multi CAS
No
Molecular Formula
C13H20O3
Molecular Weight
224.300000
Exact Mass
224.141245
InChI
InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3
InChIKey
WVTHGLPXSATJHZ-UHFFFAOYSA-N
Physical Properties
Boiling Point
126.00 to 127.00 °C. @ 1.00 mm Hg
Density
0.984-0.990
Physical Description
Colourless to pale straw liquid; sweet fruity heavy odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
62.37
TPSA
39.44
LogP / Solubility
WLOGP
3.8
MLOGP
3.34
XLogP3
4.6
Consensus LogP
3.91
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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