![CAS 1261909-44-7 3-[4-(EthylcarbaMoyl)-3-fluorophenyl]-4-fluorobenzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1261909-44-7.gif)
CAS RN: 1261909-44-7
3-[4-(EthylcarbaMoyl)-3-fluorophenyl]-4-fluorobenzoic 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.20260406 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1261909-44-7
- Purity/Analytical Methods: >99.0%
1261909-44-7 / 3-[4-(ethylcarbamoyl)-3-fluorophenyl]-4-fluorobenzoic acid
Basic Information
CAS
1261909-44-7
Multi CAS
No
Molecular Formula
C16H13F2NO3
Molecular Weight
305.280000
Exact Mass
305.086350
SMILES
CCNC(=O)C1=C(C=C(C=C1)C2=C(C=CC(=C2)C(=O)O)F)F
InChI
InChI=1S/C16H13F2NO3/c1-2-19-15(20)11-5-3-9(8-14(11)18)12-7-10(16(21)22)4-6-13(12)17/h3-8H,2H2,1H3,(H,19,20)(H,21,22)
InChIKey
ZBCMEMCAMPNWSE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
76.76
TPSA
66.4
LogP / Solubility
WLOGP
3.08
MLOGP
2.72
XLogP3
2.9
Consensus LogP
2.9
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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