![CAS 196597-79-2 Acetonitrile, (1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-ylidene)-, (2E)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/196597-79-2.gif)
CAS RN: 196597-79-2
Acetonitrile, (1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-ylidene)-, (2E)-
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.20260125 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-092825
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
196597-79-2 / (2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile
Basic Information
CAS
196597-79-2
Multi CAS
No
Molecular Formula
C13H11NO
Molecular Weight
197.230000
Exact Mass
197.084064
SMILES
C1C/C(=C\C#N)/C2=C1C=CC3=C2CCO3
InChI
InChI=1S/C13H11NO/c14-7-5-10-2-1-9-3-4-12-11(13(9)10)6-8-15-12/h3-5H,1-2,6,8H2/b10-5+
InChIKey
TUFWVKLKUFXARX-BJMVGYQFSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.31
H-bond acceptors
2
Molar refractivity
57.55
TPSA
33.02
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
2
Consensus LogP
2.22
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.17
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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