4-(pyridin-2-yl)benzoyl chloride

• ChemBase ID: 177175
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: c1cccnc1c1ccc(cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C12H8ClNO/c13-12(15)10-6-4-9(5-7-10)11-3-1-2-8-14-11/h1-8H
• InChIKey: DNKRHWDRVGJFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)benzoyl chloride
• IUPAC Traditional name: 4-(pyridin-2-yl)benzoyl chloride
• Synonyms: 4-(Pyridin-2-yl)benzoyl Chloride; 4-(2-Pyridinyl)benzoyl Chloride

Database IDs

• CAS Number: 190850-37-4
• PubChem SID: 164233085
• PubChem CID: 12017052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9563813
• LogD (pH = 7.4): 2.9792614
• Log P: 2.9795616
• Molar Refractivity: 59.78 cm^3
• Polarizability: 24.126936 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P992150

An intermediate in the preparation of α7 nicotinic acetylcholine receptor agonist as well as glycine transporter inhibitors.

REFERENCES

• Haydar, S.N. et al.: Bioorg. Med. Chem., 17, 5247 (2009)
• Blunt, R. et al.: Bioorg. Med. Chem., 21, 6176 (2009)