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CAS 172980-19-7 4-(4-METHYL-1H-IMIDAZOL-2-YL)-BENZONITRILE molecular structure lightbox
CAS RN: 172980-19-7

4-(4-METHYL-1H-IMIDAZOL-2-YL)-BENZONITRILE

  • Product code: SSC-075996
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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 172980-19-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

172980-19-7 / 4-(5-methyl-1H-imidazol-2-yl)benzonitrile

Standard CAS: 172980-19-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172980-19-7
Multi CAS
No
Molecular Formula
C11H9N3
Molecular Weight
183.210000
Exact Mass
183.079647
SMILES
CC1=CN=C(N1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C11H9N3/c1-8-7-13-11(14-8)10-4-2-9(6-12)3-5-10/h2-5,7H,1H3,(H,13,14)
InChIKey
HDSGTAFETTULSR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.48
TPSA
52.47

LogP / Solubility

WLOGP
2.26
MLOGP
1.98
XLogP3
1.8
Consensus LogP
2.01
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

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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