2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)pyridine

• ChemBase ID: 263287
• Molecular Formular: C8H8ClN3
• Molecular Mass: 181.62222
• Monoisotopic Mass: 181.04067495
• SMILES: C1(=NCCN1)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C1=NCCN1
• InChI: InChI=1S/C8H8ClN3/c9-7-5-6(1-2-10-7)8-11-3-4-12-8/h1-2,5H,3-4H2,(H,11,12)
• InChIKey: DFGYJWVECSFNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)pyridine
• IUPAC Traditional name: 2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)pyridine
• Synonyms: 2-chloro-4-(4,5-dihydro-1H-imidazol-2-yl)pyridine

Database IDs

• MDL Number: MFCD11501095
• PubChem SID: 164319197
• PubChem CID: 45792289

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4657974
• LogD (pH = 7.4): -0.20545407
• Log P: 0.83002424
• Molar Refractivity: 48.7271 cm^3
• Polarizability: 18.028118 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.943

Product Information

• Purity: 95%