N-(furan-2-ylmethyl)-1-methyl-4-nitro-1H-imidazol-5-amine

• ChemBase ID: 257399
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: c1(c(n(cn1)C)NCc1occc1)[N+](=O)[O-]
• Canonical SMILES: Cn1cnc(c1NCc1ccco1)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N4O3/c1-12-6-11-9(13(14)15)8(12)10-5-7-3-2-4-16-7/h2-4,6,10H,5H2,1H3
• InChIKey: XAEUCUPZXDUBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-methyl-4-nitro-1H-imidazol-5-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-methyl-5-nitroimidazol-4-amine
• Synonyms: N-(2-furylmethyl)-1-methyl-4-nitro-1H-imidazol-5-amine

Database IDs

• MDL Number: MFCD01086090
• PubChem SID: 164313309
• PubChem CID: 39870045

CALCULATED PROPERTIES

• Acid pKa: 16.716812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6096619
• LogD (pH = 7.4): 1.6096822
• Log P: 1.6096824
• Molar Refractivity: 57.9983 cm^3
• Polarizability: 20.36004 Å^3
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.219

Product Information

• Purity: 95%