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CAS 4107-64-6 3-Pyrenecarbonitrile molecular structure lightbox
CAS RN: 4107-64-6

3-Pyrenecarbonitrile

  • Product code: SSC-149488
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 4107-64-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shenzhen Inquiry
0.25g >95% 5 In Stock Shenzhen Inquiry

4107-64-6 / pyrene-1-carbonitrile

Standard CAS: 4107-64-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4107-64-6
Multi CAS
No
Molecular Formula
C17H9N
Molecular Weight
227.260000
Exact Mass
227.073499
InChI
InChI=1S/C17H9N/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H
InChIKey
LLSYZMNMWXDYMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
16
H-bond acceptors
1
Molar refractivity
74.86
TPSA
23.79

LogP / Solubility

WLOGP
4.46
MLOGP
3.92
XLogP3
4.7
Consensus LogP
4.36
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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