CAS RN: 37710-81-9
2-Propenoic acid, 3,3′-(1,3-phenylene)bis-
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS37710-81-9
- Purity/Analytical Methods: >99.0%
37710-81-9 / 3-[3-(2-carboxyethenyl)phenyl]prop-2-enoic acid
Basic Information
CAS
37710-81-9
Multi CAS
Yes
Molecular Formula
C12H10O4
Molecular Weight
218.200000
Exact Mass
218.057909
InChI
InChI=1S/C12H10O4/c13-11(14)6-4-9-2-1-3-10(8-9)5-7-12(15)16/h1-8H,(H,13,14)(H,15,16)/b6-4+,7-5+
InChIKey
KRXUBZPHAPGHPE-YDFGWWAZSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.78
TPSA
74.6
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
2.1
Consensus LogP
1.88
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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