2-(1H-imidazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 55350
• Molecular Formular: C5H11Cl2N3
• Molecular Mass: 184.06694
• Monoisotopic Mass: 183.03300273
• SMILES: c1c[nH]c(n1)CCN.Cl.Cl
• Canonical SMILES: NCCc1ncc[nH]1.Cl.Cl
• InChI: InChI=1S/C5H9N3.2ClH/c6-2-1-5-7-3-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H
• InChIKey: YBIQGKPICKGYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)ethanamine dihydrochloride
• Synonyms: [2-(1H-Imidazol-2-yl)ethyl]amine dihydrochloride; 2-(1H-imidazol-2-yl)ethan-1-amine dihydrochloride

Database IDs

• CAS Number: 19225-96-8
• MDL Number: MFCD08668396
• PubChem SID: 162060113
• PubChem CID: 13170812

CALCULATED PROPERTIES

• Acid pKa: 13.646391
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.5517993
• LogD (pH = 7.4): -2.9907038
• Log P: -0.70927656
• Molar Refractivity: 31.5126 cm^3
• Polarizability: 12.271351 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): -0.968

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%