1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl}imidazolidin-2-one

• ChemBase ID: 61577
• Molecular Formular: C11H21N3O2
• Molecular Mass: 227.30334
• Monoisotopic Mass: 227.16337693
• SMILES: C1(=O)N(CCN2C[C@H](O[C@H](C2)C)C)CCN1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)CCN1CCNC1=O
• InChI: InChI=1S/C11H21N3O2/c1-9-7-13(8-10(2)16-9)5-6-14-4-3-12-11(14)15/h9-10H,3-8H2,1-2H3,(H,12,15)/t9-,10+
• InChIKey: LXYMRHYTKMAIJA-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl}imidazolidin-2-one
• Synonyms: 1-{2-[(cis)-2,6-dimethylmorpholin-4-yl]ethyl}imidazolidin-2-one; 1-{2-[(cis)-2,6-Dimethylmorpholin-4-yl]-ethyl}imidazolidin-2-one

Database IDs

• MDL Number: MFCD19686120
• PubChem SID: 162027318
• PubChem CID: 56773839

CALCULATED PROPERTIES

• Acid pKa: 14.282199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7890596
• LogD (pH = 7.4): -0.39160037
• Log P: -0.23103648
• Molar Refractivity: 61.7949 cm^3
• Polarizability: 24.117409 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%