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CAS 2197167-50-1 (5,6-Dichloro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile molecular structure lightbox
CAS RN: 2197167-50-1

(5,6-Dichloro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250214 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-105673
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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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2197167-50-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

2197167-50-1 / 2-(5,6-dichloro-3-oxoinden-1-ylidene)propanedinitrile

Standard CAS: 2197167-50-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2197167-50-1
Multi CAS
No
Molecular Formula
C12H4Cl2N2O
Molecular Weight
263.080000
Exact Mass
261.970068
SMILES
C1C(=C(C#N)C#N)C2=CC(=C(C=C2C1=O)Cl)Cl
InChI
InChI=1S/C12H4Cl2N2O/c13-10-1-8-7(6(4-15)5-16)3-12(17)9(8)2-11(10)14/h1-2H,3H2
InChIKey
GSESGZDMIABVRC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.08
H-bond acceptors
3
Molar refractivity
63.56
TPSA
64.65

LogP / Solubility

WLOGP
3.38
MLOGP
2.98
XLogP3
2.3
Consensus LogP
2.89
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92

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
Yes
Synthetic Accessibility
1.5

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