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CAS 2109805-70-9 2-(3-oxo-2,3-dihydro-1H-cyclopenta[b]naphthalen-1-ylidene)malononitrile molecular structure lightbox
CAS RN: 2109805-70-9

2-(3-oxo-2,3-dihydro-1H-cyclopenta[b]naphthalen-1-ylidene)malononitrile

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260428 100mg In stock Shanghai Inquiry
Batchno.20260119 1g In stock Shanghai Inquiry
Batchno.20251115 250mg In stock Shanghai Inquiry
Batchno.20251218 50mg In stock Shanghai Inquiry
Batchno.20260103 50mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-100598
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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: 0.25g
  • 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 2109805-70-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry

2109805-70-9 / 2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile

Standard CAS: 2109805-70-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2109805-70-9
Multi CAS
No
Molecular Formula
C16H8N2O
Molecular Weight
244.250000
Exact Mass
244.063663
SMILES
C1C(=C(C#N)C#N)C2=CC3=CC=CC=C3C=C2C1=O
InChI
InChI=1S/C16H8N2O/c17-8-12(9-18)13-7-16(19)15-6-11-4-2-1-3-10(11)5-14(13)15/h1-6H,7H2
InChIKey
UYSZYWIPEGBWIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.06
H-bond acceptors
3
Molar refractivity
71.04
TPSA
64.65

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
2.3
Consensus LogP
2.79
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
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
No
Synthetic Accessibility
1.5

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