CAS RN: 2114651-20-4
7-Benzofurancarboxylic acid, 6-fluoro-, ethyl ester
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock1 grade group
- Product code: starshine_CAS2114651-20-4
- Purity/Analytical Methods: >99.0%
2114651-20-4 / ethyl 6-fluoro-1-benzofuran-7-carboxylate
Basic Information
CAS
2114651-20-4
Multi CAS
No
Molecular Formula
C11H9FO3
Molecular Weight
208.180000
Exact Mass
208.053572
SMILES
CCOC(=O)C1=C(C=CC2=C1OC=C2)F
InChI
InChI=1S/C11H9FO3/c1-2-14-11(13)9-8(12)4-3-7-5-6-15-10(7)9/h3-6H,2H2,1H3
InChIKey
UCYZLXGEGADIQQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.13
TPSA
39.44
LogP / Solubility
WLOGP
2.75
MLOGP
2.42
XLogP3
2.6
Consensus LogP
2.59
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 2114651-27-1 ethyl 1-methyl-1H-pyrrolo[3,2-b]pyridine-6-carboxylate molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
ethyl 1-methyl-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
- CAS RN: 2114651-27-1
- Product Code: SSC-101011
-
(+)-JQ1 PA
- CAS RN: 2115701-93-2
- Product Code: starshine_CAS2115701-93-2
- Purity/Analytical method: >99.0%
-
Pantoprazole EP IMpurity E
- CAS RN: 2115779-15-0
- Product Code: starshine_CAS2115779-15-0
- Purity/Analytical method: >99.0%
-
-
5H-Imidazo[4,5-c]pyridine-2,5-dicarboxylic acid, 1,4,6,7-tetrahydro-1-methyl-, 5-(1,1-dimethylethyl) 2-methyl ester
- CAS RN: 2116240-24-3
- Product Code: SSC-101090
-
Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(5-bromo-2-thienyl)-2,5-dihydro-2,5-bis(4-octyltetradecyl)-
- CAS RN: 2116427-63-3
- Product Code: starshine_CAS2116427-63-3
- Purity/Analytical method: >99.0%
![CAS 2114651-27-1 ethyl 1-methyl-1H-pyrrolo[3,2-b]pyridine-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2114651-27-1.png)
![CAS 2116240-24-3 5H-Imidazo[4,5-c]pyridine-2,5-dicarboxylic acid, 1,4,6,7-tetrahydro-1-methyl-, 5-(1,1-dimethylethyl) 2-methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2116240-24-3.png)
![CAS 2116427-63-3 Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(5-bromo-2-thienyl)-2,5-dihydro-2,5-bis(4-octyltetradecyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2116427-63-3.png)