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CAS 613-57-0 3-naphthalen-2-yl-3-oxo-propanenitrile molecular structure lightbox
CAS RN: 613-57-0

3-naphthalen-2-yl-3-oxo-propanenitrile

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260607 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-170116
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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: 5g
  • Available purity: ≥95%
  • 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 613-57-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

613-57-0 / 3-naphthalen-2-yl-3-oxopropanenitrile

Standard CAS: 613-57-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
613-57-0
Multi CAS
Yes
Molecular Formula
C13H9NO
Molecular Weight
195.220000
Exact Mass
195.068414
InChI
InChI=1S/C13H9NO/c14-8-7-13(15)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7H2
InChIKey
GTEKTBPHQPYBPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
58.51
TPSA
40.86

LogP / Solubility

WLOGP
2.94
MLOGP
2.58
XLogP3
2.7
Consensus LogP
2.74
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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