3-hydroxy-N-methylpropanamide

• ChemBase ID: 58227
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: C(=O)(CCO)NC
• Canonical SMILES: CNC(=O)CCO
• InChI: InChI=1S/C4H9NO2/c1-5-4(7)2-3-6/h6H,2-3H2,1H3,(H,5,7)
• InChIKey: TWOQEKLRIJBDSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-methylpropanamide
• IUPAC Traditional name: 3-hydroxy-N-methylpropanamide
• Synonyms: 3-Hydroxy-N-methylpropanamide

Database IDs

• CAS Number: 6830-81-5
• MDL Number: MFCD13188569
• PubChem SID: 162062990
• PubChem CID: 15561472

CALCULATED PROPERTIES

• Acid pKa: 15.558575
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3868476
• LogD (pH = 7.4): -1.3868476
• Log P: -1.3868476
• Molar Refractivity: 25.7642 cm^3
• Polarizability: 9.982835 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.405

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%