CAS RN: 1036388-91-6
4-aMino-7-fluoro-2,3-dihydro-1H-Isoindol-1-one
- Product code: SSC-005207
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 | Beijing | Inquiry |
1036388-91-6 / 4-amino-7-fluoro-2,3-dihydroisoindol-1-one
4-amino-7-fluoroisoindolin-1-one | 4-AMINO-7-FLUORO-2,3-DIHYDRO-1H-ISOINDOL-1-ONE | 4-amino-7-fluoro-2,3-dihydroisoindol-1-one
Basic Information
CAS
1036388-91-6
Multi CAS
No
Molecular Formula
C8H7FN2O
Molecular Weight
166.150000
Exact Mass
166.054241
SMILES
C1C2=C(C=CC(=C2C(=O)N1)F)N
InChI
InChI=1S/C8H7FN2O/c9-5-1-2-6(10)4-3-11-8(12)7(4)5/h1-2H,3,10H2,(H,11,12)
InChIKey
SPKQCTXTQBPPEG-UHFFFAOYSA-N
Synonyms
4-amino-7-fluoroisoindolin-1-one
4-AMINO-7-FLUORO-2,3-DIHYDRO-1H-ISOINDOL-1-ONE
4-amino-7-fluoro-2,3-dihydroisoindol-1-one
SCHEMBL8178485
4-Amino-7-fluoro-1-isoindolinone
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
2
Molar refractivity
41.98
TPSA
55.12
LogP / Solubility
WLOGP
0.65
MLOGP
0.57
XLogP3
0.2
Consensus LogP
0.47
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
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)
-3.27
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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