3-amino-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 232349
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: N1(C(=O)C(NC1=O)(c1ccc(cc1)OC)C)N
• Canonical SMILES: COc1ccc(cc1)C1(C)NC(=O)N(C1=O)N
• InChI: InChI=1S/C11H13N3O3/c1-11(9(15)14(12)10(16)13-11)7-3-5-8(17-2)6-4-7/h3-6H,12H2,1-2H3,(H,13,16)
• InChIKey: VXSYCMZIGHJHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-amino-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
• Synonyms: 3-Amino-5-(4-methoxy-phenyl)-5-methyl-imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD04612080
• PubChem SID: 164288259
• PubChem CID: 3257166

CALCULATED PROPERTIES

• Acid pKa: 10.6139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46466666
• LogD (pH = 7.4): 0.46456358
• Log P: 0.46482787
• Molar Refractivity: 61.0646 cm^3
• Polarizability: 23.371223 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.123

Product Information

• Purity: 95%