3,8-dimethyl(2-13C)-3H-imidazo[4,5-f]quinoxalin-2-amine

• ChemBase ID: 74213
• Molecular Formular: C11H11N5
• Molecular Mass: 214.23119484
• Monoisotopic Mass: 214.10480022
• SMILES: Cn1c2ccc3ncc(C)nc3c2n[13c]1N
• Canonical SMILES: Cc1cnc2c(n1)c1n[13c](n(c1cc2)C)N
• InChI: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)/i11+1
• InChIKey: DVCCCQNKIYNAKB-KHWBWMQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dimethyl(2-^1^3C)-3H-imidazo[4,5-f]quinoxalin-2-amine
• IUPAC Traditional name: 3,8-dimethyl(2-^1^3C)imidazo[4,5-f]quinoxalin-2-amine
• Synonyms: MeIQx-13C; 2-Amino-3,8-dimethylimidazo[4,5-f]quinoxaline-2-13C; 2-Amino-3,8-dimethylimidazo[4,5-F]quinoxaline-2-(13)C

Database IDs

• CAS Number: 209977-58-2
• MDL Number: MFCD00269882
• PubChem SID: 162039132
• PubChem CID: 45038124

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7259158
• LogD (pH = 7.4): 0.79474837
• Log P: 0.79570687
• Molar Refractivity: 60.0228 cm^3
• Polarizability: 25.07453 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true