3-(2-aminoethyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 245953
• Molecular Formular: C7H13N3O2
• Molecular Mass: 171.19702
• Monoisotopic Mass: 171.10077667
• SMILES: N1(C(=O)NC(C1=O)(C)C)CCN
• Canonical SMILES: NCCN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C7H13N3O2/c1-7(2)5(11)10(4-3-8)6(12)9-7/h3-4,8H2,1-2H3,(H,9,12)
• InChIKey: NZAATPKSTGSACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-aminoethyl)-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-(2-aminoethyl)-5,5-dimethylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD09805114
• PubChem SID: 164301863
• PubChem CID: 14008500

CALCULATED PROPERTIES

• Acid pKa: 11.824262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9589381
• LogD (pH = 7.4): -2.7467718
• Log P: -1.021998
• Molar Refractivity: 43.0998 cm^3
• Polarizability: 16.899183 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.477

Product Information

• Purity: 95%