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CAS 115182-91-7 2-Cyano-3-azabicyclo[3.1.0]hexane molecular structure lightbox
CAS RN: 115182-91-7

2-Cyano-3-azabicyclo[3.1.0]hexane

  • Product code: SSC-014868
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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 115182-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

115182-91-7 / 3-azabicyclo[3.1.0]hexane-2-carbonitrile

2-CYANO-3-AZABICYCLO[3.1.0]HEXANE | 3-AZABICYCLO[3.1.0]HEXANE-2-CARBONITRILE | MFCD19218073

Standard CAS: 115182-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115182-91-7
Multi CAS
No
Molecular Formula
C6H8N2
Molecular Weight
108.140000
Exact Mass
108.068748
SMILES
C1C2C1C(NC2)C#N
InChI
InChI=1S/C6H8N2/c7-2-6-5-1-4(5)3-8-6/h4-6,8H,1,3H2
InChIKey
JFUYLMCSIHJLOX-UHFFFAOYSA-N
Synonyms
2-CYANO-3-AZABICYCLO[3.1.0]HEXANE 3-AZABICYCLO[3.1.0]HEXANE-2-CARBONITRILE MFCD19218073 SCHEMBL9178943 AKOS006358674

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
H-bond acceptors
2
H-bond donors
1
Molar refractivity
29
TPSA
35.82

LogP / Solubility

WLOGP
0.12
MLOGP
0.09
Consensus LogP
0.07
Log S (ESOL)
-0.58
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
Class (SILICOS-IT)
Very 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)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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