[2-(2-methyl-1H-imidazol-1-yl)pyridin-4-yl]methanamine

• ChemBase ID: 258376
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(c2nccc(c2)CN)c(ncc1)C
• Canonical SMILES: NCc1ccnc(c1)n1ccnc1C
• InChI: InChI=1S/C10H12N4/c1-8-12-4-5-14(8)10-6-9(7-11)2-3-13-10/h2-6H,7,11H2,1H3
• InChIKey: JKWVFJOYOZHXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methyl-1H-imidazol-1-yl)pyridin-4-yl]methanamine
• IUPAC Traditional name: [2-(2-methylimidazol-1-yl)pyridin-4-yl]methanamine
• Synonyms: [2-(2-methyl-1H-imidazol-1-yl)pyridin-4-yl]methylamine

Database IDs

• MDL Number: MFCD09728398
• PubChem SID: 164314286
• PubChem CID: 16781700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2822843
• LogD (pH = 7.4): -1.9809676
• Log P: 0.0476
• Molar Refractivity: 65.0771 cm^3
• Polarizability: 20.972692 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.382

Product Information

• Purity: 95%