2-(2-aminoethyl)-1,2,4-oxadiazolidine-3,5-dione

• ChemBase ID: 129225
• Molecular Formular: C4H7N3O3
• Molecular Mass: 145.11668
• Monoisotopic Mass: 145.0487411
• SMILES: O=c1[nH]c(=O)on1CCN
• Canonical SMILES: NCCn1oc(=O)[nH]c1=O
• InChI: InChI=1S/C4H7N3O3/c5-1-2-7-3(8)6-4(9)10-7/h1-2,5H2,(H,6,8,9)
• InChIKey: LIPCXBVXQUFCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-1,2,4-oxadiazolidine-3,5-dione
• IUPAC Traditional name: quisqualamine
• Synonyms: Quisqualamine

Database IDs

• CAS Number: 68373-11-5
• PubChem SID: 162223522
• PubChem CID: 3085372
• Chemspider ID: 2342291
• Wikipedia Title: Quisqualamine

CALCULATED PROPERTIES

• Acid pKa: 6.435272
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7234948
• LogD (pH = 7.4): -2.9636438
• Log P: -2.9376175
• Molar Refractivity: 30.6819 cm^3
• Polarizability: 12.22248 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true