1-(2-methyl-4-nitro-1H-imidazol-5-yl)piperazine hydrochloride

• ChemBase ID: 122466
• Molecular Formular: C8H14ClN5O2
• Molecular Mass: 247.68206
• Monoisotopic Mass: 247.08360239
• SMILES: c1(c([nH]c(n1)C)N1CCNCC1)[N+](=O)[O-].Cl
• Canonical SMILES: Cc1[nH]c(c(n1)[N+](=O)[O-])N1CCNCC1.Cl
• InChI: InChI=1S/C8H13N5O2.ClH/c1-6-10-7(8(11-6)13(14)15)12-4-2-9-3-5-12;/h9H,2-5H2,1H3,(H,10,11);1H
• InChIKey: YGFFYVBUMHHUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-4-nitro-1H-imidazol-5-yl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-methyl-5-nitro-3H-imidazol-4-yl)piperazine hydrochloride
• Synonyms: 1-(2-methyl-4-nitro-1H-imidazol-5-yl)piperazine hydrochloride

Database IDs

• PubChem SID: 162216819
• PubChem CID: 51051863

CALCULATED PROPERTIES

• Acid pKa: 10.114225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7831428
• LogD (pH = 7.4): -1.2134571
• Log P: -0.066416614
• Molar Refractivity: 55.529 cm^3
• Polarizability: 20.183794 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl