CAS RN: 607-91-0
Myristicin
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS607-91-0
- Purity/Analytical Methods: >99.0%
607-91-0 / 4-methoxy-6-prop-2-enyl-1,3-benzodioxole
Basic Information
CAS
607-91-0
Multi CAS
Yes
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
InChI
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3
InChIKey
BNWJOHGLIBDBOB-UHFFFAOYSA-N
Physical Properties
Melting Point
< -20 °C
Boiling Point
276.5 °C
171.00 to 173.00 °C. @ 40.00 mm Hg
Density
1.1416 at 20 °C g/cu cm
1.143-1.145
Physical Description
Colorless liquid; [Merck Index]
Liquid
Colourless oil; Warm balsamic-woody aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
53.02
TPSA
27.69
LogP / Solubility
WLOGP
2.15
MLOGP
1.89
XLogP3
2.9
Consensus LogP
2.31
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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