8-(4-ethoxyphenyl)-2H,3H,4H,6H,7H,8H-imidazolidino[2,1-c][1,2,4]triazine-3,4-dione

• ChemBase ID: 115567
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: n12c(n[nH]c(=O)c1=O)N(CC2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1CCn2c1n[nH]c(=O)c2=O
• InChI: InChI=1S/C13H14N4O3/c1-2-20-10-5-3-9(4-6-10)16-7-8-17-12(19)11(18)14-15-13(16)17/h3-6H,2,7-8H2,1H3,(H,14,18)
• InChIKey: OAVARTGKOTYGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-ethoxyphenyl)-2H,3H,4H,6H,7H,8H-imidazolidino[2,1-c][1,2,4]triazine-3,4-dione
• IUPAC Traditional name: 8-(4-ethoxyphenyl)-2H,6H,7H-imidazolidino[2,1-c][1,2,4]triazine-3,4-dione
• Synonyms: 8-(4-ethoxyphenyl)-2,6,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione

Database IDs

• MDL Number: MFCD11986650
• PubChem SID: 162100390
• PubChem CID: 33677771

CALCULATED PROPERTIES

• Acid pKa: 6.415524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8505779
• LogD (pH = 7.4): 0.1893805
• Log P: 0.8943915
• Molar Refractivity: 71.6121 cm^3
• Polarizability: 26.791101 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.96053

Product Information

• Purity: 95+%