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

• ChemBase ID: 115564
• Molecular Formular: C11H10N4O2
• Molecular Mass: 230.2227
• Monoisotopic Mass: 230.08037558
• SMILES: n12c(n[nH]c(=O)c1=O)N(CC2)c1ccccc1
• Canonical SMILES: O=c1n2CCN(c2n[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C11H10N4O2/c16-9-10(17)15-7-6-14(11(15)13-12-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,16)
• InChIKey: HHXMKBWNMAMAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986647
• PubChem SID: 162100866
• PubChem CID: 11379213

CALCULATED PROPERTIES

• Acid pKa: 6.4155216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.651441
• LogD (pH = 7.4): -0.009757161
• Log P: 0.6952548
• Molar Refractivity: 60.4003 cm^3
• Polarizability: 22.415512 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.66353

Product Information

• Purity: 95+%