CAS RN: 1207453-91-5
4-Amino-6-fluoro-3H-isobenzofuran-1-one
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-021968
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1207453-91-5 / 4-amino-6-fluoro-3H-2-benzofuran-1-one
4-Amino-6-fluoroisobenzofuran-1(3H)-one | 4-Amino-6-fluoro-3H-isobenzofuran-1-one | 4-amino-6-fluoro-3H-2-benzofuran-1-one
Basic Information
CAS
1207453-91-5
Multi CAS
No
Molecular Formula
C8H6FNO2
Molecular Weight
167.140000
Exact Mass
167.038257
SMILES
C1C2=C(C=C(C=C2N)F)C(=O)O1
InChI
InChI=1S/C8H6FNO2/c9-4-1-5-6(7(10)2-4)3-12-8(5)11/h1-2H,3,10H2
InChIKey
DSZCXDVJAIFZLL-UHFFFAOYSA-N
Synonyms
4-Amino-6-fluoroisobenzofuran-1(3H)-one
4-Amino-6-fluoro-3H-isobenzofuran-1-one
4-amino-6-fluoro-3H-2-benzofuran-1-one
MFCD21640299
4-amino-6-fluoro-1,3-dihydro-2-benzofuran-1-one
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.93
TPSA
52.32
LogP / Solubility
WLOGP
1.08
MLOGP
0.94
XLogP3
0.8
Consensus LogP
0.94
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
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)
-2.97
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
Customers Also Viewed
-
4-benzyl 1-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate
- CAS RN: 1207455-37-5
- Product Code: SSC-021970
-
-
1H-Imidazole-1-carboxylic acid, 2-bromo-, 1,1-dimethylethyl ester
- CAS RN: 1207457-15-5
- Product Code: SSC-021972
-
1-O-Acetyl-3,5-bis-(4-chlorobenzoyl)-2-deoxy-D-ribose
- CAS RN: 1207459-15-1
- Product Code: starshine_CAS1207459-15-1
- Purity/Analytical method: >99.0%
-
[((R)-DTBSIPHOX)Ir(COD)]BArF
- CAS RN: 1207473-29-7
- Product Code: starshine_CAS1207473-29-7
- Purity/Analytical method: >99.0%
-
Methyl4-chloro-7H-pyrrolo[2,3-d]pyriMidine-5-carboxylate
- CAS RN: 1207518-63-5
- Product Code: SSC-021979
![CAS 1207473-29-7 [((R)-DTBSIPHOX)Ir(COD)]BArF molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1207473-29-7.gif)
![CAS 1207518-63-5 Methyl4-chloro-7H-pyrrolo[2,3-d]pyriMidine-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1207518-63-5.gif)