CAS RN: 1092347-34-6
7-FLUORO-3-OXO-2,3-DIHYDRO-1H-INDENE-4-CARBONITRILE
- Product code: SSC-010338
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 |
1092347-34-6 / 7-fluoro-3-oxo-1,2-dihydroindene-4-carbonitrile
7-Fluoro-3-oxo-2,3-dihydro-1H-indene-4-carbonitrile | MFCD11518652 | 7-fluoro-3-oxo-1,2-dihydroindene-4-carbonitrile
Basic Information
CAS
1092347-34-6
Multi CAS
No
Molecular Formula
C10H6FNO
Molecular Weight
175.160000
Exact Mass
175.043342
SMILES
C1CC(=O)C2=C(C=CC(=C21)F)C#N
InChI
InChI=1S/C10H6FNO/c11-8-3-1-6(5-12)10-7(8)2-4-9(10)13/h1,3H,2,4H2
InChIKey
TVDXISWSCDPWMZ-UHFFFAOYSA-N
Synonyms
7-Fluoro-3-oxo-2,3-dihydro-1H-indene-4-carbonitrile
MFCD11518652
7-fluoro-3-oxo-1,2-dihydroindene-4-carbonitrile
SCHEMBL16555769
7-Fluoro-3-oxoindane-4-carbonitrile
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
Molar refractivity
43.77
TPSA
40.86
LogP / Solubility
WLOGP
1.83
MLOGP
1.6
XLogP3
1.5
Consensus LogP
1.64
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-2.49
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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