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CAS 6809-91-2 1-Benzocyclobutenecarbonitrile molecular structure lightbox
CAS RN: 6809-91-2

1-Benzocyclobutenecarbonitrile

  • Product code: SSC-177795
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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 6809-91-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

6809-91-2 / bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

Standard CAS: 6809-91-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6809-91-2
Multi CAS
Yes
Molecular Formula
C9H7N
Molecular Weight
129.160000
Exact Mass
129.057849
InChI
InChI=1S/C9H7N/c10-6-8-5-7-3-1-2-4-9(7)8/h1-4,8H,5H2
InChIKey
FJIDKRPZJBUHME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
Molar refractivity
38.5
TPSA
23.79

LogP / Solubility

WLOGP
1.85
MLOGP
1.62
XLogP3
1.2
Consensus LogP
1.56
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately 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)
-2.19

Drug-likeness / Medicinal Chemistry

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

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