2-methoxy-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 802347
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(COC)N1CCOCC1
• Canonical SMILES: COCC(=O)N1CCOCC1
• InChI: InChI=1S/C7H13NO3/c1-10-6-7(9)8-2-4-11-5-3-8/h2-6H2,1H3
• InChIKey: GGMGHASWIYSLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-(morpholin-4-yl)ethanone
• Synonyms: 2-METHOXY-1-(MORPHOLIN-4-YL)ETHAN-1-ONE

Database IDs

• CAS Number: 647024-69-9

CALCULATED PROPERTIES

• Acid pKa: 19.79423
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.97555816
• LogD (pH = 7.4): -0.97555816
• Log P: -0.97555816
• Molar Refractivity: 39.7872 cm^3
• Polarizability: 15.55926 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%