3-(2-methyl-1H-imidazol-1-yl)aniline

• ChemBase ID: 75898
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: Nc1cccc(c1)n1ccnc1C
• Canonical SMILES: Nc1cccc(c1)n1ccnc1C
• InChI: InChI=1S/C10H11N3/c1-8-12-5-6-13(8)10-4-2-3-9(11)7-10/h2-7H,11H2,1H3
• InChIKey: ZDHNDCMKVXWWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)aniline
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)aniline
• Synonyms: 3-(2-methyl-1H-imidazol-1-yl)aniline; 3-(2-Methyl-1H-imidazol-1-yl)aniline 97%

Database IDs

• CAS Number: 184098-19-9
• MDL Number: MFCD09702403
• PubChem SID: 162040816
• PubChem CID: 12797139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40257415
• LogD (pH = 7.4): 0.61983097
• Log P: 0.7605
• Molar Refractivity: 63.1475 cm^3
• Polarizability: 20.337078 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119.5-121.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%