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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
1080-74-6 / 2-(3-oxoinden-1-ylidene)propanedinitrile
3-(Dicyanomethylidene)indan-1-one | DTXSID20391144 | RefChem:1067037
Basic Information
CAS
1080-74-6
Multi CAS
Yes
Molecular Formula
C12H6N2O
Molecular Weight
194.190000
Exact Mass
194.048013
SMILES
C1C(=C(C#N)C#N)C2=CC=CC=C2C1=O
InChI
InChI=1S/C12H6N2O/c13-6-8(7-14)11-5-12(15)10-4-2-1-3-9(10)11/h1-4H,5H2
InChIKey
QNVKZKOSAXYVFZ-UHFFFAOYSA-N
Synonyms
3-(Dicyanomethylidene)indan-1-one
DTXSID20391144
RefChem:1067037
DTXCID70342005
2-(3-Oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.08
H-bond acceptors
3
Molar refractivity
53.54
TPSA
64.65
LogP / Solubility
WLOGP
2.07
MLOGP
1.82
XLogP3
1.1
Consensus LogP
1.66
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
