CAS RN: 236746-13-7
TRANS-2,3-DIFLUOROCINNAMIC 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.20251203 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS236746-13-7
- Purity/Analytical Methods: >99.0%
236746-13-7 / 3-(2,3-difluorophenyl)prop-2-enoic acid
Basic Information
CAS
236746-13-7
Multi CAS
No
Molecular Formula
C9H6F2O2
Molecular Weight
184.140000
Exact Mass
184.033586
SMILES
C1=CC(=C(C(=C1)F)F)C=CC(=O)O
InChI
InChI=1S/C9H6F2O2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-5H,(H,12,13)
InChIKey
NVQHKPLMLCHFSU-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
43.03
TPSA
37.3
LogP / Solubility
WLOGP
2.06
MLOGP
1.81
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.38
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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