2-(2-bromo-3-pyridinyl)acetonitrile
CAS No.：
Cat. No.: SC251162
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Product Name :2-(2-bromo-3-pyridinyl)acetonitrile
Cat. No.: :SC251162
Purity / Specification :—
CAS No. :1211523-71-5
MDL No. :MFCD10000072
Molecular Formula :C7H5BrN2
LogP :1.50
Molecular Weight :197.03
TPSA :36.7
Category :Agrochemicals
HSN Code :—
SMILES Code :C1=CC(=C(N=C1)Br)CC#N
Melting Point :—
InChI Key : :ZELUAAXEWIYSLH-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✓ 197.0 Da
LogP ≤ 5✓ 1.50
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i72/100
Good drug-like profile
Predicted LogP
i1.50log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 36.7Ų · 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.