4-(1-methyl-1H-imidazol-2-yl)aniline hydrochloride

• ChemBase ID: 276057
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: c1(c2ccc(cc2)N)n(ccn1)C.Cl
• Canonical SMILES: Nc1ccc(cc1)c1nccn1C.Cl
• InChI: InChI=1S/C10H11N3.ClH/c1-13-7-6-12-10(13)8-2-4-9(11)5-3-8;/h2-7H,11H2,1H3;1H
• InChIKey: UJBBOPXGNQNTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-imidazol-2-yl)aniline hydrochloride
• IUPAC Traditional name: 4-(1-methylimidazol-2-yl)aniline hydrochloride
• Synonyms: 4-(1-methyl-1H-imidazol-2-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD19382024
• PubChem SID: 164331967
• PubChem CID: 54593992

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58184284
• LogD (pH = 7.4): 1.2429609
• Log P: 1.2742962
• Molar Refractivity: 63.7115 cm^3
• Polarizability: 20.321436 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -2.002

Product Information

• Purity: 95%