2-cyano-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase ID: 229110
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: N#CCC(=O)NCCN1CCOCC1
• Canonical SMILES: N#CCC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C9H15N3O2/c10-2-1-9(13)11-3-4-12-5-7-14-8-6-12/h1,3-8H2,(H,11,13)
• InChIKey: XTRYMEQPQFHLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-cyano-N-[2-(morpholin-4-yl)ethyl]acetamide
• Synonyms: 2-Cyano-N-(2-morpholin-4-yl-ethyl)-acetamide

Database IDs

• CAS Number: 15029-26-2
• MDL Number: MFCD03147215
• PubChem SID: 164285020
• PubChem CID: 2404875

CALCULATED PROPERTIES

• Acid pKa: 8.4924555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7116446
• LogD (pH = 7.4): -1.1176516
• Log P: -1.0562909
• Molar Refractivity: 51.7796 cm^3
• Polarizability: 19.894623 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): -0.819

Product Information

• Purity: 95%