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

• ChemBase ID: 50887
• Molecular Formular: C5H11Cl2N3
• Molecular Mass: 184.06694
• Monoisotopic Mass: 183.03300273
• SMILES: n1cn(cc1)CCN.Cl.Cl
• Canonical SMILES: NCCn1cncc1.Cl.Cl
• InChI: InChI=1S/C5H9N3.2ClH/c6-1-3-8-4-2-7-5-8;;/h2,4-5H,1,3,6H2;2*1H
• InChIKey: ZFRZYBZIYLHQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(imidazol-1-yl)ethanamine dihydrochloride; β-aminoethylimidazole dihydrochloride
• Synonyms: 2-Imidazol-1-yl-ethylamine dihydrochloride; 2-(1H-Imidazol-1-yl)ethylamine dihydrochloride; 2-(Imidazole-1yl)ethylamine dihydrochloride

Database IDs

• CAS Number: 5739/10/6; 93668-43-0
• MDL Number: MFCD06798214; MFCD03093042
• PubChem SID: 162055650
• PubChem CID: 12377913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.25303
• LogD (pH = 7.4): -3.0010245
• Log P: -0.71853197
• Molar Refractivity: 31.8593 cm^3
• Polarizability: 12.268504 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%