1-(2-chloro-4-nitro-1H-imidazol-1-yl)-3-phenoxypropan-2-ol

• ChemBase ID: 37022
• Molecular Formular: C12H12ClN3O4
• Molecular Mass: 297.69438
• Monoisotopic Mass: 297.05163356
• SMILES: n1(c(nc(c1)[N+](=O)[O-])Cl)CC(O)COc1ccccc1
• Canonical SMILES: OC(Cn1cc(nc1Cl)[N+](=O)[O-])COc1ccccc1
• InChI: InChI=1S/C12H12ClN3O4/c13-12-14-11(16(18)19)7-15(12)6-9(17)8-20-10-4-2-1-3-5-10/h1-5,7,9,17H,6,8H2
• InChIKey: KUQINYYOEJSFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-nitro-1H-imidazol-1-yl)-3-phenoxypropan-2-ol
• IUPAC Traditional name: 1-(2-chloro-4-nitroimidazol-1-yl)-3-phenoxypropan-2-ol
• Synonyms: 1-(2-Chloro-4-nitro-1H-imidazol-1-yl)-3-phenoxypropan-2-ol

Database IDs

• MDL Number: MFCD07189870
• PubChem SID: 161000329
• PubChem CID: 24207754

CALCULATED PROPERTIES

• Acid pKa: 13.9643955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5406225
• LogD (pH = 7.4): 2.5406225
• Log P: 2.5406225
• Molar Refractivity: 73.0883 cm^3
• Polarizability: 27.466293 Å^3
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false