CAS RN: 83071-67-4
4-ACETOXY-3-METHOXYCINNAMALDEHYDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS83071-67-4
- Purity/Analytical Methods: >99.0%
83071-67-4 / [2-methoxy-4-(3-oxoprop-1-enyl)phenyl] acetate
Basic Information
CAS
83071-67-4
Multi CAS
Yes
Molecular Formula
C12H12O4
Molecular Weight
220.220000
Exact Mass
220.073559
InChI
InChI=1S/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3/b4-3+
InChIKey
VEKAJHBFBMWJKI-ONEGZZNKSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
59.4
TPSA
52.6
LogP / Solubility
WLOGP
1.83
MLOGP
1.62
XLogP3
1.5
Consensus LogP
1.65
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.76
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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