2-amino-6-ethyl-7-hydroxy-3-(4-methyl-1H-imidazol-2-yl)-4H-chromen-4-one

• ChemBase ID: 59878
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c1(c2nc(c[nH]2)C)c(oc2c(c1=O)cc(c(c2)O)CC)N
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1[nH]cc(n1)C)N
• InChI: InChI=1S/C15H15N3O3/c1-3-8-4-9-11(5-10(8)19)21-14(16)12(13(9)20)15-17-6-7(2)18-15/h4-6,19H,3,16H2,1-2H3,(H,17,18)
• InChIKey: YUKKBSGKGQAZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-ethyl-7-hydroxy-3-(4-methyl-1H-imidazol-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 2-amino-6-ethyl-7-hydroxy-3-(4-methyl-1H-imidazol-2-yl)chromen-4-one
• Synonyms: 2-Amino-6-ethyl-7-hydroxy-3-(4-methyl-1H-imidazol-2-yl)-4H-chromen-4-one

Database IDs

• MDL Number: MFCD13969107
• PubChem SID: 162064641
• PubChem CID: 37966980

CALCULATED PROPERTIES

• Acid pKa: 5.5260644
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.556716
• LogD (pH = 7.4): 0.15444283
• Log P: 1.8812388
• Molar Refractivity: 87.3228 cm^3
• Polarizability: 29.221882 Å^3
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false