2-(azaniumylmethyl)-1H-1,3-benzodiazol-1-ium dichloride

• ChemBase ID: 302050
• Molecular Formular: C8H10Cl2N3
• Molecular Mass: 219.0911
• Monoisotopic Mass: 218.0251777
• SMILES: c1ccc2c(c1)[nH+]c(n2)C[NH3+].[Cl-].[Cl-]
• Canonical SMILES: [NH3+]Cc1nc2c([nH+]1)cccc2.[Cl-].[Cl-]
• InChI: InChI=1S/C8H9N3.2ClH/c9-5-8-10-6-3-1-2-4-7(6)11-8;;/h1-4H,5,9H2,(H,10,11);2*1H
• InChIKey: HAEYZZSSSUIZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azaniumylmethyl)-1H-1,3-benzodiazol-1-ium dichloride
• IUPAC Traditional name: 2-(ammoniomethyl)-1H-1,3-benzodiazol-1-ium dichloride
• Synonyms: 2-(Aminomethyl)benzimidazole dihydrochloride hydrate; 2-(氨甲基)苯并咪唑 二盐酸盐 水合物

Database IDs

• CAS Number: 5993-91-9
• EC Number: 227-820-3
• MDL Number: MFCD00150073
• Beilstein Number: 3698942

CALCULATED PROPERTIES

• Acid pKa: 15.318835
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.1617138
• LogD (pH = 7.4): -0.5034134
• Log P: 0.45843887
• Molar Refractivity: 67.8952 cm^3
• Polarizability: 16.881887 Å^3
• Polar Surface Area: 56.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 264°C dec.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%