CAS RN: 1504-74-1
2′-Methoxycinnamaldehyde
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1504-74-1
- Purity/Analytical Methods: >99.0%
1504-74-1 / (E)-3-(2-methoxyphenyl)prop-2-enal
Basic Information
CAS
1504-74-1
Multi CAS
No
Molecular Formula
C10H10O2
Molecular Weight
162.180000
Exact Mass
162.068080
SMILES
COC1=CC=CC=C1/C=C/C=O
InChI
InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
InChIKey
KKVZAVRSVHUSPL-GQCTYLIASA-N
Physical Properties
Melting Point
45 - 46 °C
Boiling Point
160.00 to 161.00 °C. @ 12.00 mm Hg
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
48.09
TPSA
26.3
LogP / Solubility
WLOGP
1.91
MLOGP
1.67
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (12.9%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (12.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (12.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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