5-methyl-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 256963
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccccn1
• InChI: InChI=1S/C9H9N3O2/c1-9(6-4-2-3-5-10-6)7(13)11-8(14)12-9/h2-5H,1H3,(H2,11,12,13,14)
• InChIKey: XJMXCMLOKKXNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-(pyridin-2-yl)imidazolidine-2,4-dione
• Synonyms: 5-methyl-5-pyridin-2-ylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD06637793
• PubChem SID: 164312873
• PubChem CID: 239584

CALCULATED PROPERTIES

• Acid pKa: 9.7153845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08055584
• LogD (pH = 7.4): 0.0849968
• Log P: 0.08715272
• Molar Refractivity: 47.5884 cm^3
• Polarizability: 18.53499 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -0.451

Product Information

• Purity: 95%