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CAS 23184-45-4 (1H-IMIDAZOL-2-YL)-ACETONITRILE molecular structure lightbox
CAS RN: 23184-45-4

(1H-IMIDAZOL-2-YL)-ACETONITRILE

  • Product code: SSC-112732
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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 23184-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

23184-45-4 / 2-(1H-imidazol-2-yl)acetonitrile

Standard CAS: 23184-45-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23184-45-4
Multi CAS
No
Molecular Formula
C5H5N3
Molecular Weight
107.110000
Exact Mass
107.048347
SMILES
C1=CN=C(N1)CC#N
InChI
InChI=1S/C5H5N3/c6-2-1-5-7-3-4-8-5/h3-4H,1H2,(H,7,8)
InChIKey
BOIZRKNKILSBTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
27.9
TPSA
52.47

LogP / Solubility

WLOGP
0.48
MLOGP
0.41
XLogP3
-0.2
Consensus LogP
0.23
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-0.78
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.87
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)
-3.04

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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