N-(3-hydroxypropyl)prop-2-enamide

• ChemBase ID: 156365
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C=CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)C=C
• InChI: InChI=1S/C6H11NO2/c1-2-6(9)7-4-3-5-8/h2,8H,1,3-5H2,(H,7,9)
• InChIKey: ZEMHQYNMVKDBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)prop-2-enamide
• IUPAC Traditional name: N-(3-hydroxypropyl)prop-2-enamide
• Synonyms: AAP; N-(3-Hydroxypropyl)acrylamide; 3-Acryloylamino-1-propanol solution; N-(3-羟丙基)丙烯酰胺; 3-丙酰胺基-1-丙醇 溶液

Database IDs

• CAS Number: 44817-99-4
• MDL Number: MFCD10567360
• PubChem SID: 162250503
• PubChem CID: 10396866

CALCULATED PROPERTIES

• Acid pKa: 15.686715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.68050796
• LogD (pH = 7.4): -0.6804621
• Log P: -0.6804615
• Molar Refractivity: 35.168 cm^3
• Polarizability: 13.387065 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.041 g/mL at 20 °C; 1.058 g/mL at 20 °C
• Refractive Index: n20/D 1.378; n20/D 1.419

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0%; ≥98.0% (HPLC)
• Concentration: ~25% in H2O; ~50% in H2O
• Grade: Selectophore™
• Contains: 0.01 hydroquinone as stabilizer; 0.01% hydroquinone as stabilizer
• Empirical Formula (Hill Notation): C6H11NO2

DETAILS

Sigma Aldrich - 42711

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH