(5S)-5-methyl-5-phenyl-3-(phenylamino)imidazolidine-2,4-dione

• ChemBase ID: 157152
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: C[C@@]1(C(=O)N(C(=O)N1)Nc1ccccc1)c1ccccc1
• Canonical SMILES: O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1
• InChI: InChI=1S/C16H15N3O2/c1-16(12-8-4-2-5-9-12)14(20)19(15(21)17-16)18-13-10-6-3-7-11-13/h2-11,18H,1H3,(H,17,21)/t16-/m0/s1
• InChIKey: KTUBSXMBPVHJQY-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-methyl-5-phenyl-3-(phenylamino)imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-5-methyl-5-phenyl-3-(phenylamino)imidazolidine-2,4-dione
• Synonyms: (5S)-5-Methyl-5-phenyl-3-(phenylamino)-2,4-imidazolidinedione; Fenamidone Metabolite; (S)-3-Anilino-5-methyl-5-phenylimidazolidine-2,4-dione; (5S)-5-甲基-5-苯基-3-(苯氨基)-2,4-咪唑啉二酮; 咪唑菌酮代谢物; (S)-3-苯氨-5-甲基-5-苯基咪唑啉-2,4-二酮

Database IDs

• CAS Number: 332855-88-6
• MDL Number: MFCD09037341
• PubChem SID: 162251289; 24861001
• PubChem CID: 16212234

CALCULATED PROPERTIES

• Acid pKa: 10.936631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0211763
• LogD (pH = 7.4): 3.021053
• Log P: 3.021178
• Molar Refractivity: 79.7979 cm^3
• Polarizability: 30.107908 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H15N3O2

DETAILS

Sigma Aldrich - 34183

Legal Information
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