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CAS 19225-94-6 1H-Imidazole-5-carbonitrile,1,2-dimethyl-(9CI) molecular structure lightbox
CAS RN: 19225-94-6

1H-Imidazole-5-carbonitrile,1,2-dimethyl-(9CI)

  • Product code: SSC-089968
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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 19225-94-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

19225-94-6 / 2,3-dimethylimidazole-4-carbonitrile

Standard CAS: 19225-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19225-94-6
Multi CAS
No
Molecular Formula
C6H7N3
Molecular Weight
121.140000
Exact Mass
121.063997
SMILES
CC1=NC=C(N1C)C#N
InChI
InChI=1S/C6H7N3/c1-5-8-4-6(3-7)9(5)2/h4H,1-2H3
InChIKey
MLYOZRGHMNWTQC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.33
H-bond acceptors
3
Molar refractivity
32.66
TPSA
41.61

LogP / Solubility

WLOGP
0.6
MLOGP
0.52
XLogP3
0.5
Consensus LogP
0.54
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
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)
-3.03

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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