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

• ChemBase ID: 271004
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: N1(C(=O)CO)CCOCC1
• Canonical SMILES: OCC(=O)N1CCOCC1
• InChI: InChI=1S/C6H11NO3/c8-5-6(9)7-1-3-10-4-2-7/h8H,1-5H2
• InChIKey: PHCSTEJVICOGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-(morpholin-4-yl)ethanone
• Synonyms: 2-hydroxy-1-(morpholin-4-yl)ethan-1-one

Database IDs

• CAS Number: 51068-78-1
• MDL Number: MFCD08436413
• PubChem SID: 164326914
• PubChem CID: 6480484

CALCULATED PROPERTIES

• Acid pKa: 13.631517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6186846
• LogD (pH = 7.4): -1.618685
• Log P: -1.6186846
• Molar Refractivity: 35.036 cm^3
• Polarizability: 13.671979 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): -0.599

Product Information

• Purity: 95%; 98%