3-(4,5-dihydro-1H-imidazol-2-yl)pyridine

• ChemBase ID: 60292
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: N1C(=NCC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)C1=NCCN1
• InChI: InChI=1S/C8H9N3/c1-2-7(6-9-3-1)8-10-4-5-11-8/h1-3,6H,4-5H2,(H,10,11)
• InChIKey: MBRFGGHJIHPHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dihydro-1H-imidazol-2-yl)pyridine
• IUPAC Traditional name: 3-(4,5-dihydro-1H-imidazol-2-yl)pyridine
• Synonyms: 3-(4,5-Dihydro-1H-imidazol-2-yl)pyridine

Database IDs

• CAS Number: 6302-53-0
• MDL Number: MFCD00090296
• PubChem SID: 162026033
• PubChem CID: 238079

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2276216
• LogD (pH = 7.4): -0.8446412
• Log P: 0.0058023846
• Molar Refractivity: 42.861 cm^3
• Polarizability: 16.07424 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.146

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%