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

• ChemBase ID: 76400
• Molecular Formular: C5H11Br2N3
• Molecular Mass: 272.96894
• Monoisotopic Mass: 270.93197137
• SMILES: Br.Br.n1cn(cc1)CCN
• Canonical SMILES: NCCn1cncc1.Br.Br
• InChI: InChI=1S/C5H9N3.2BrH/c6-1-3-8-4-2-7-5-8;;/h2,4-5H,1,3,6H2;2*1H
• InChIKey: LKAPRYKSXJTJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)ethan-1-amine dihydrobromide
• IUPAC Traditional name: 2-(imidazol-1-yl)ethanamine dihydrobromide
• Synonyms: 2-(1H-Imidazol-1-yl)ethylamine dihydrobromide; 1-(2-Aminoethyl)-1H-imidazole dihydrobromide

Database IDs

• MDL Number: MFCD04117725
• PubChem SID: 162041305
• PubChem CID: 17998845

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