3-amino-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 252887
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: C1(C(=O)N(C(=O)N1)N)(c1occc1)C
• Canonical SMILES: O=C1NC(C(=O)N1N)(C)c1ccco1
• InChI: InChI=1S/C8H9N3O3/c1-8(5-3-2-4-14-5)6(12)11(9)7(13)10-8/h2-4H,9H2,1H3,(H,10,13)
• InChIKey: RUDWDBJQUQMSSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-amino-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
• Synonyms: 3-amino-5-(2-furyl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD08691210
• PubChem SID: 164308797
• PubChem CID: 16227487

CALCULATED PROPERTIES

• Acid pKa: 9.788414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3174328
• LogD (pH = 7.4): -0.31900805
• Log P: -0.31725422
• Molar Refractivity: 46.9923 cm^3
• Polarizability: 17.804539 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.62

Product Information

• Purity: 95%