3-{[2-(dimethylamino)ethyl]amino}oxolane-2,5-dione

• ChemBase ID: 271439
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: O1C(=O)C(CC1=O)NCCN(C)C
• Canonical SMILES: CN(CCNC1CC(=O)OC1=O)C
• InChI: InChI=1S/C8H14N2O3/c1-10(2)4-3-9-6-5-7(11)13-8(6)12/h6,9H,3-5H2,1-2H3
• InChIKey: BLSLACGGBRQAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(dimethylamino)ethyl]amino}oxolane-2,5-dione
• IUPAC Traditional name: 3-{[2-(dimethylamino)ethyl]amino}oxolane-2,5-dione
• Synonyms: 3-{[2-(dimethylamino)ethyl]amino}oxolane-2,5-dione

Database IDs

• MDL Number: MFCD18089387
• PubChem SID: 164327349
• PubChem CID: 50988952

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6258898
• LogD (pH = 7.4): -1.9069382
• Log P: -0.6351263
• Molar Refractivity: 46.121 cm^3
• Polarizability: 18.676226 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.014

Product Information

• Purity: 95%