4-[2-(5-nitro-1H-imidazol-1-yl)ethyl]morpholine

• ChemBase ID: 130291
• Molecular Formular: C9H14N4O3
• Molecular Mass: 226.23246
• Monoisotopic Mass: 226.10659033
• SMILES: C1COCCN1CCn1cncc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cncn1CCN1CCOCC1
• InChI: InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2
• InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-nitro-1H-imidazol-1-yl)ethyl]morpholine
• IUPAC Traditional name: nimorazole; esclama
• Synonyms: Nimorazole; 4-(2-(5-nitroimidazol-1-yl)ethyl)morpholine

Database IDs

• CAS Number: 6506-37-2
• PubChem SID: 162224570
• PubChem CID: 23009
• ATC CODE: QP51AA06; P01AB06
• KEGG ID: D07352
• Unique Ingredient Identifier: 469ULX0H4G
• Wikipedia Title: Nimorazole

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.77907383
• LogD (pH = 7.4): -0.11277836
• Log P: -0.09212887
• Molar Refractivity: 56.5769 cm^3
• Polarizability: 21.581507 Å^3
• Polar Surface Area: 73.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%