CAS RN: 3695-84-9
Methyl alpha-cyanocinnamate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS3695-84-9
- Purity/Analytical Methods: >99.0%
3695-84-9 / methyl 2-cyano-3-phenylprop-2-enoate
Basic Information
CAS
3695-84-9
Multi CAS
Yes
Molecular Formula
C11H9NO2
Molecular Weight
187.190000
Exact Mass
187.063329
InChI
InChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
InChIKey
XLNFLJOWTRDNCX-JXMROGBWSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.05
TPSA
50.09
LogP / Solubility
WLOGP
1.77
MLOGP
1.55
XLogP3
2.1
Consensus LogP
1.81
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-2.61
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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