5-methyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]imidazolidine-2,4-dione

• ChemBase ID: 250631
• Molecular Formular: C11H10N6O2
• Molecular Mass: 258.2361
• Monoisotopic Mass: 258.08652359
• SMILES: N1C(=O)C(NC1=O)(c1cc(n2nnnc2)ccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cccc(c1)n1cnnn1
• InChI: InChI=1S/C11H10N6O2/c1-11(9(18)13-10(19)14-11)7-3-2-4-8(5-7)17-6-12-15-16-17/h2-6H,1H3,(H2,13,14,18,19)
• InChIKey: UERGTDHREWSFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-[3-(1,2,3,4-tetrazol-1-yl)phenyl]imidazolidine-2,4-dione
• Synonyms: 5-methyl-5-[3-(1H-tetrazol-1-yl)phenyl]imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD07366454
• PubChem SID: 164306541
• PubChem CID: 16226788

CALCULATED PROPERTIES

• Acid pKa: 9.780985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.043623377
• LogD (pH = 7.4): -0.04538283
• Log P: -0.04360084
• Molar Refractivity: 67.0522 cm^3
• Polarizability: 24.78538 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.014

Product Information

• Purity: 95%