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CAS 20329-96-8 METHYL 3,4,5-TRIMETHOXYCINNAMATE molecular structure lightbox
CAS RN: 20329-96-8

METHYL 3,4,5-TRIMETHOXYCINNAMATE

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  • Product code: starshine_CAS20329-96-8
  • Purity/Analytical Methods: >99.0%
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20329-96-8 / methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Standard CAS: 20329-96-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
20329-96-8
Multi CAS
No
Molecular Formula
C13H16O5
Molecular Weight
252.260000
Exact Mass
252.099774
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC
InChI
InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+
InChIKey
KLXHCGFNNUQTEY-AATRIKPKSA-N

Physical Properties

Melting Point
99 - 100 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
67.15
TPSA
53.99

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
2.1
Consensus LogP
1.89
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.48
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)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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