2-(4-imidazol-1-ylphenyl)acetonitrile
CAS No.：
Cat. No.: SC25965
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Product Name :2-(4-imidazol-1-ylphenyl)acetonitrile
Cat. No.: :SC25965
Purity / Specification :—
CAS No. :143426-57-7
MDL No. :MFCD0992387
Molecular Formula :C11H9N3
LogP :1.30
Molecular Weight :183.21
TPSA :41.6
Category :Building Blocks
HSN Code :—
SMILES Code :C1=CC(=CC=C1CC#N)N2C=CN=C2
Melting Point :—
InChI Key : :AOZFOGBVCGZTHH-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 183.2 Da
LogP ≤ 5✓ 1.30
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i70/100
Good drug-like profile
Predicted LogP
i1.30log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 41.6Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.