2-(2-methyl-1H-imidazol-1-yl)aniline

• ChemBase ID: 30438
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(c(ncc1)C)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1n1ccnc1C
• InChI: InChI=1S/C10H11N3/c1-8-12-6-7-13(8)10-5-3-2-4-9(10)11/h2-7H,11H2,1H3
• InChIKey: LLSZMUSXQITSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)aniline
• Synonyms: 2-(2-methyl-1H-imidazol-1-yl)aniline; 2-(2-Methyl-imidazol-1-yl)-phenylamine; 2-(2-Methyl-1H-imidazol-1-yl)aniline 97%

Database IDs

• CAS Number: 26286-55-5
• MDL Number: MFCD08699292
• PubChem SID: 160993745
• PubChem CID: 13656108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37935787
• LogD (pH = 7.4): 0.62314135
• Log P: 0.7605
• Molar Refractivity: 63.1475 cm^3
• Polarizability: 20.336134 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132.5-134.5°C; 290 - 292°C
• Hydrophobicity(logP): 1.421

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%