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CAS 23996-55-6 1-(2-Cyanoethyl)-2-methylimidazole molecular structure lightbox
CAS RN: 23996-55-6

1-(2-Cyanoethyl)-2-methylimidazole

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251110 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-116997
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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: 25g
  • 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 23996-55-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

23996-55-6 / 3-(2-methylimidazol-1-yl)propanenitrile

Standard CAS: 23996-55-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23996-55-6
Multi CAS
No
Molecular Formula
C7H9N3
Molecular Weight
135.170000
Exact Mass
135.079647
SMILES
CC1=NC=CN1CCC#N
InChI
InChI=1S/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3
InChIKey
SESYNEDUKZDRJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
37.19
TPSA
41.61

LogP / Solubility

WLOGP
1.11
MLOGP
0.96
Consensus LogP
0.69
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
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)
-2.76

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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