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CAS 7391-45-9 2-Oxo-cycloheptanecarbonitrile molecular structure lightbox
CAS RN: 7391-45-9

2-Oxo-cycloheptanecarbonitrile

  • Product code: SSC-183345
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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: ≥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 7391-45-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

7391-45-9 / 2-oxocycloheptane-1-carbonitrile

Standard CAS: 7391-45-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7391-45-9
Multi CAS
No
Molecular Formula
C8H11NO
Molecular Weight
137.180000
Exact Mass
137.084064
InChI
InChI=1S/C8H11NO/c9-6-7-4-2-1-3-5-8(7)10/h7H,1-5H2
InChIKey
BRYGFWGUISGAND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.75
H-bond acceptors
2
Molar refractivity
37.2
TPSA
40.86

LogP / Solubility

WLOGP
1.66
MLOGP
1.45
XLogP3
1.5
Consensus LogP
1.54
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
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)
-2.38

Drug-likeness / Medicinal Chemistry

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

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