CAS RN: 122-69-0
Cinnamyl Cinnamate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: ICTC0960
- Purity/Analytical Methods: >80.0%(GC)
122-69-0 / [(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
Basic Information
CAS
122-69-0
Multi CAS
No
Molecular Formula
C18H16O2
Molecular Weight
264.300000
Exact Mass
264.115030
SMILES
C1=CC=C(C=C1)/C=C/COC(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13+
InChIKey
NQBWNECTZUOWID-MZXMXVKLSA-N
Physical Properties
Physical Description
White or colourless crystals, mild, balsamic, floral odour
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
81.91
TPSA
26.3
LogP / Solubility
WLOGP
3.96
MLOGP
3.49
XLogP3
4.4
Consensus LogP
3.95
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1604 of 1605 companies (only < 0.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
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