3-[(6-chloropyridin-3-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 265830
• Molecular Formular: C11H12ClN3O2
• Molecular Mass: 253.68488
• Monoisotopic Mass: 253.06180432
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C11H12ClN3O2/c1-11(2)9(16)15(10(17)14-11)6-7-3-4-8(12)13-5-7/h3-5H,6H2,1-2H3,(H,14,17)
• InChIKey: WEGIYMWYMTZNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-chloropyridin-3-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(6-chloropyridin-3-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-[(6-chloropyridin-3-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD09816309
• PubChem SID: 164321740
• PubChem CID: 20120169

CALCULATED PROPERTIES

• Acid pKa: 10.391144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1059941
• LogD (pH = 7.4): 1.1055702
• Log P: 1.1060083
• Molar Refractivity: 63.4718 cm^3
• Polarizability: 24.181602 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.041

Product Information

• Purity: 95%