CAS RN: 90418-21-6
(2E)-3-(3,5-DICHLOROPHENYL)ACRYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250118 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS90418-21-6
- Purity/Analytical Methods: >99.0%
90418-21-6 / 3-(3,5-dichlorophenyl)prop-2-enoic acid
Basic Information
CAS
90418-21-6
Multi CAS
Yes
Molecular Formula
C9H6CL2O2
Molecular Weight
217.050000
Exact Mass
215.974485
InChI
InChI=1S/C9H6Cl2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)
InChIKey
HJKSYRZNDJQTJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.13
TPSA
37.3
LogP / Solubility
WLOGP
3.09
MLOGP
2.72
XLogP3
3.1
Consensus LogP
2.97
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-1.85
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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