dihydrogen 2-(1H-imidazol-5-yl)ethan-1-amine dichloride

• ChemBase ID: 293464
• Molecular Formular: C5H9Cl2N3--
• Molecular Mass: 182.05106
• Monoisotopic Mass: 181.01735266
• SMILES: C(c1cnc[nH]1)CN.[Cl-].[Cl-]
• Canonical SMILES: NCCc1[nH]cnc1.[Cl-].[Cl-]
• InChI: InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H/p-2
• InChIKey: PPZMYIBUHIPZOS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrogen 2-(1H-imidazol-5-yl)ethan-1-amine dichloride
• IUPAC Traditional name: dihydrogen 1H-imidazole-5-ethanamine dichloride
• Synonyms: 1H-Imidazole-4-ethanamine dihydrochloride

Database IDs

• CAS Number: 56-92-8
• MDL Number: MFCD00012703
• PubChem SID: 180678995
• PubChem CID: 57504843

CALCULATED PROPERTIES

• Acid pKa: 13.501674
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.6028757
• LogD (pH = 7.4): -3.4548378
• Log P: -1.0394949
• Molar Refractivity: 32.2291 cm^3
• Polarizability: 12.270779 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%