[5-(pyridin-2-yl)-1H-imidazol-2-yl]methanamine

• ChemBase ID: 266521
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: c1([nH]c(nc1)CN)c1ncccc1
• Canonical SMILES: NCc1ncc([nH]1)c1ccccn1
• InChI: InChI=1S/C9H10N4/c10-5-9-12-6-8(13-9)7-3-1-2-4-11-7/h1-4,6H,5,10H2,(H,12,13)
• InChIKey: FSOQUDFNGOHDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(pyridin-2-yl)-1H-imidazol-2-yl]methanamine
• IUPAC Traditional name: [4-(pyridin-2-yl)-3H-imidazol-2-yl]methanamine
• Synonyms: [5-(pyridin-2-yl)-1H-imidazol-2-yl]methanamine

Database IDs

• MDL Number: MFCD12104443
• PubChem SID: 164322431
• PubChem CID: 43649204

CALCULATED PROPERTIES

• Acid pKa: 10.464118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6755776
• LogD (pH = 7.4): -0.9896845
• Log P: -0.21088493
• Molar Refractivity: 49.298 cm^3
• Polarizability: 20.58608 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.108

Product Information

• Purity: 95%