CAS RN: 507484-59-5
2-(6-methoxy-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260104 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS507484-59-5
- Purity/Analytical Methods: >99.0%
507484-59-5 / 2-(6-methoxy-3-oxoinden-1-ylidene)propanedinitrile
Basic Information
CAS
507484-59-5
Multi CAS
No
Molecular Formula
C13H8N2O2
Molecular Weight
224.210000
Exact Mass
224.058578
InChI
InChI=1S/C13H8N2O2/c1-17-9-2-3-10-12(4-9)11(5-13(10)16)8(6-14)7-15/h2-4H,5H2,1H3
InChIKey
XWWIMNVCLJPUSV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
60.09
TPSA
73.88
LogP / Solubility
WLOGP
2.08
MLOGP
1.84
XLogP3
1
Consensus LogP
1.64
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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