4-(2-azaniumylethyl)-1H-imidazol-1-ium dichloride

• ChemBase ID: 302139
• Molecular Formular: C5H10Cl2N3
• Molecular Mass: 183.059
• Monoisotopic Mass: 182.0251777
• SMILES: c1c(nc[nH+]1)CC[NH3+].[Cl-].[Cl-]
• Canonical SMILES: [NH3+]CCc1nc[nH+]c1.[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
• InChIKey: PPZMYIBUHIPZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-azaniumylethyl)-1H-imidazol-1-ium dichloride
• IUPAC Traditional name: 4-(2-ammonioethyl)-1H-imidazol-1-ium dichloride
• Synonyms: Histamine dihydrochloride; 二盐酸组胺

Database IDs

• CAS Number: 56-92-8
• EC Number: 200-298-4
• MDL Number: MFCD00012703
• Beilstein Number: 3624116
• Merck Index: 144719

CALCULATED PROPERTIES

• Acid pKa: 12.8981085
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -3.6440911
• LogD (pH = 7.4): -2.4432666
• Log P: -0.7009711
• Molar Refractivity: 55.8279 cm^3
• Polarizability: 12.623493 Å^3
• Polar Surface Area: 56.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-249°C

Safety Information

• RTECS: MS1575000
• European Hazard Symbols: X
• Risk Statements: 36/37/38-42/43
• Safety Statements: 22-24-26-37-45
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H334-H315-H319-H317-H335
• GHS Precautionary statements: P285-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%