2-(1H-imidazol-2-yl)-1-phenylethan-1-amine hydrochloride

• ChemBase ID: 253053
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: c1(ncc[nH]1)CC(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccccc1)Cc1ncc[nH]1.Cl
• InChI: InChI=1S/C11H13N3.ClH/c12-10(8-11-13-6-7-14-11)9-4-2-1-3-5-9;/h1-7,10H,8,12H2,(H,13,14);1H
• InChIKey: LTFLLLKWSRSCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-1-phenylethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-1-phenylethanamine hydrochloride
• Synonyms: 2-(1H-imidazol-2-yl)-1-phenylethanamine hydrochloride

Database IDs

• MDL Number: MFCD08692028
• PubChem SID: 164308963
• PubChem CID: 17400265

CALCULATED PROPERTIES

• Acid pKa: 13.573419
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7476666
• LogD (pH = 7.4): -1.121179
• Log P: 1.0749636
• Molar Refractivity: 55.7954 cm^3
• Polarizability: 21.880203 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.57

Product Information

• Purity: 95%
• Salt Data: HCl