2-(1H-imidazol-4-yl)ethan-1-amine diphosphate

• ChemBase ID: 798297
• Molecular Formular: C5H9N3O8P2------
• Molecular Mass: 301.087782
• Monoisotopic Mass: 300.98648752
• SMILES: C(Cc1nc[nH]c1)N.[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-]
• Canonical SMILES: [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].NCCc1nc[nH]c1
• InChI: InChI=1S/C5H9N3.2H3O4P/c6-2-1-5-3-7-4-8-5;2*1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);2*(H3,1,2,3,4)/p-6
• InChIKey: ZHIBQGJKHVBLJJ-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-4-yl)ethan-1-amine diphosphate
• IUPAC Traditional name: histamine diphosphate
• Synonyms: 1h-imidazole-4-ethanamine phosphate (1:2); 2-(4-imidazolyl)ethylamine diphosphate salt

Database IDs

• CAS Number: 51-74-1; 23297-93-0

CALCULATED PROPERTIES

• Acid pKa: 14.456615
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.3165584
• LogD (pH = 7.4): -2.8456826
• Log P: -0.7009711
• Molar Refractivity: 31.6634 cm^3
• Polarizability: 12.272421 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%