N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-4-nitro-1H-imidazol-5-amine

• ChemBase ID: 264147
• Molecular Formular: C13H16N4O4
• Molecular Mass: 292.29054
• Monoisotopic Mass: 292.11715501
• SMILES: c1(c(n(cn1)C)NCc1cc(c(cc1)OC)OC)[N+](=O)[O-]
• Canonical SMILES: COc1cc(CNc2n(C)cnc2[N+](=O)[O-])ccc1OC
• InChI: InChI=1S/C13H16N4O4/c1-16-8-15-13(17(18)19)12(16)14-7-9-4-5-10(20-2)11(6-9)21-3/h4-6,8,14H,7H2,1-3H3
• InChIKey: IOOKGUAUJMXMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-4-nitro-1H-imidazol-5-amine
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-5-nitroimidazol-4-amine
• Synonyms: N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-4-nitro-1H-imidazol-5-amine

Database IDs

• MDL Number: MFCD13196261
• PubChem SID: 164320057
• PubChem CID: 43401287

CALCULATED PROPERTIES

• Acid pKa: 18.067404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2340722
• LogD (pH = 7.4): 2.234093
• Log P: 2.2340932
• Molar Refractivity: 78.5338 cm^3
• Polarizability: 28.478132 Å^3
• Polar Surface Area: 94.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.701

Product Information

• Purity: 95%