5-methyl-5-(pyridin-3-yl)imidazolidine-2,4-dione hydrochloride

• ChemBase ID: 243495
• Molecular Formular: C9H10ClN3O2
• Molecular Mass: 227.6476
• Monoisotopic Mass: 227.04615426
• SMILES: N1C(=O)C(NC1=O)(c1cnccc1)C.Cl
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cccnc1.Cl
• InChI: InChI=1S/C9H9N3O2.ClH/c1-9(6-3-2-4-10-5-6)7(13)11-8(14)12-9;/h2-5H,1H3,(H2,11,12,13,14);1H
• InChIKey: LWHMLBCLSCHGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(pyridin-3-yl)imidazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: 5-methyl-5-(pyridin-3-yl)imidazolidine-2,4-dione hydrochloride
• Synonyms: 5-methyl-5-(pyridin-3-yl)imidazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD22578683
• PubChem SID: 164299405
• PubChem CID: 71757263

CALCULATED PROPERTIES

• Acid pKa: 9.767549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35641986
• LogD (pH = 7.4): -0.3013266
• Log P: -0.2986976
• Molar Refractivity: 47.9604 cm^3
• Polarizability: 18.533852 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.451

Product Information

• Purity: 95%