N-(3-hydroxypropyl)acetamide

• ChemBase ID: 57506
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: N(CCCO)C(=O)C
• Canonical SMILES: CC(=O)NCCCO
• InChI: InChI=1S/C5H11NO2/c1-5(8)6-3-2-4-7/h7H,2-4H2,1H3,(H,6,8)
• InChIKey: LEICDYOVJNQLTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: N-(3-hydroxypropyl)acetamide
• Synonyms: N-(3-Hydroxypropyl)acetamide

Database IDs

• CAS Number: 10601-73-7
• MDL Number: MFCD00178451
• PubChem SID: 162062269
• PubChem CID: 2781177

CALCULATED PROPERTIES

• Acid pKa: 15.692748
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4367546
• LogD (pH = 7.4): -1.4367546
• Log P: -1.4367546
• Molar Refractivity: 30.5203 cm^3
• Polarizability: 11.806096 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.137

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%