CAS RN: 1197231-40-5
5-fluoro-2,3-dihydrobenzofuran-7-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260227 | 50mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1197231-40-5
- Purity/Analytical Methods: >99.0%
1197231-40-5 / 5-fluoro-2,3-dihydro-1-benzofuran-7-carboxylic acid
5-Fluoro-2,3-dihydro-1-benzofuran-7-carboxylic acid | 5-Fluoro-2,3-dihydrobenzofuran-7-carboxylic acid | MFCD28134077
Basic Information
CAS
1197231-40-5
Multi CAS
No
Molecular Formula
C9H7FO3
Molecular Weight
182.150000
Exact Mass
182.037922
SMILES
C1COC2=C1C=C(C=C2C(=O)O)F
InChI
InChI=1S/C9H7FO3/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h3-4H,1-2H2,(H,11,12)
InChIKey
FTBRWBNXIVWAKM-UHFFFAOYSA-N
Synonyms
5-Fluoro-2,3-dihydro-1-benzofuran-7-carboxylic acid
5-Fluoro-2,3-dihydrobenzofuran-7-carboxylic acid
MFCD28134077
5-Fluoro-2,3-dihydro-7-benzofurancarboxylic acid
5-Fluoro-2,3-dihydro-1-benzofuran-7-carboxylicacid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.56
TPSA
46.53
LogP / Solubility
WLOGP
1.46
MLOGP
1.28
XLogP3
1.6
Consensus LogP
1.45
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
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)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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