CAS RN: 7549-33-9
ANISYL PROPIONATE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS7549-33-9
- Purity/Analytical Methods: >99.0%
7549-33-9 / (4-methoxyphenyl)methyl propanoate
Basic Information
CAS
7549-33-9
Multi CAS
Yes
Molecular Formula
C11H14O3
Molecular Weight
194.230000
Exact Mass
194.094294
InChI
InChI=1S/C11H14O3/c1-3-11(12)14-8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKey
YWIJRJQYADFRTL-UHFFFAOYSA-N
Physical Properties
Boiling Point
277.00 °C. @ 760.00 mm Hg
Density
1.070-1.086
Physical Description
colourless to slightly yellow liquid with a sweet, fruity, floral, vanilla-like odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
53.08
TPSA
35.53
LogP / Solubility
WLOGP
2.15
MLOGP
1.89
XLogP3
2.7
Consensus LogP
2.25
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-2.38
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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