3-hydroxy-N-(propan-2-yl)propanamide

• ChemBase ID: 275148
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(NC(C)C)CCO
• Canonical SMILES: OCCC(=O)NC(C)C
• InChI: InChI=1S/C6H13NO2/c1-5(2)7-6(9)3-4-8/h5,8H,3-4H2,1-2H3,(H,7,9)
• InChIKey: GFIMYQPGBOREPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-hydroxy-N-isopropylpropanamide
• Synonyms: 3-hydroxy-N-(propan-2-yl)propanamide

Database IDs

• MDL Number: MFCD16827840
• PubChem SID: 164331058
• PubChem CID: 245971

CALCULATED PROPERTIES

• Acid pKa: 15.55963
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6134646
• LogD (pH = 7.4): -0.6134646
• Log P: -0.6134646
• Molar Refractivity: 34.9316 cm^3
• Polarizability: 13.634642 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.567

Product Information

• Purity: 95%