N-[2-(2-hydroxyethoxy)ethyl]prop-2-enamide

• ChemBase ID: 157018
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C=CC(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)C=C
• InChI: InChI=1S/C7H13NO3/c1-2-7(10)8-3-5-11-6-4-9/h2,9H,1,3-6H2,(H,8,10)
• InChIKey: BYJPRUDFDZPCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-hydroxyethoxy)ethyl]prop-2-enamide
• IUPAC Traditional name: N-[2-(2-hydroxyethoxy)ethyl]prop-2-enamide
• Synonyms: N-Acryloylamido-ethoxyethanol solution; N-丙酰胺基-乙氧基乙醇 溶液

Database IDs

• CAS Number: 89911-50-2
• MDL Number: MFCD11975206
• PubChem SID: 162251155
• PubChem CID: 19364541

CALCULATED PROPERTIES

• Acid pKa: 15.034601
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78741586
• LogD (pH = 7.4): -0.787397
• Log P: -0.7873968
• Molar Refractivity: 41.3461 cm^3
• Polarizability: 15.949596 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.075 g/mL at 20 °C
• Refractive Index: n20/D 1.416

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% (HPLC)
• Concentration: ~50% in H2O
• Contains: ~0.01% hydroquinone as stabilizer
• Empirical Formula (Hill Notation): C7H13NO3