CAS RN: 35504-85-9
(E)-3-(4-Fluorobenzoyl)acrylic acid
Product Availability
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS35504-85-9
- Purity/Analytical Methods: >99.0%
35504-85-9 / 4-(4-fluorophenyl)-4-oxobut-2-enoic acid
Basic Information
CAS
35504-85-9
Multi CAS
Yes
Molecular Formula
C10FH7O3
Molecular Weight
194.160000
Exact Mass
194.037922
InChI
InChI=1S/C10H7FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
InChIKey
CMSWGWOQRTZZAS-AATRIKPKSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.51
TPSA
54.37
LogP / Solubility
WLOGP
1.65
MLOGP
1.45
XLogP3
1.6
Consensus LogP
1.57
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.73
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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