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CAS 487-11-6 Elemicin molecular structure lightbox
CAS RN: 487-11-6

Elemicin

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4 package records3 with current stock2 grade groups
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Batchno.20250125 1ml In stock Inquiry
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  • Product code: starshine_CAS487-11-6
  • Purity/Analytical Methods: >99.0%
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487-11-6 / 1,2,3-trimethoxy-5-prop-2-enylbenzene

Standard CAS: 487-11-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
487-11-6
Multi CAS
No
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
InChI
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
InChIKey
BPLQKQKXWHCZSS-UHFFFAOYSA-N

Physical Properties

Boiling Point
152.00 to 156.00 °C. @ 17.00 mm Hg
Density
1.058-1.070
Physical Description
Colourless to pale straw coloured viscous liquid; Spice with floral notes
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
60
TPSA
27.69

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.5
Consensus LogP
2.36
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.26

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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