2-hydroxy-2-(oxan-4-yl)acetamide

• ChemBase ID: 286110
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(C(C1CCOCC1)O)N
• Canonical SMILES: OC(C(=O)N)C1CCOCC1
• InChI: InChI=1S/C7H13NO3/c8-7(10)6(9)5-1-3-11-4-2-5/h5-6,9H,1-4H2,(H2,8,10)
• InChIKey: KOEHHYFUIVEIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(oxan-4-yl)acetamide
• IUPAC Traditional name: 2-hydroxy-2-(oxan-4-yl)acetamide
• Synonyms: 2-hydroxy-2-(oxan-4-yl)acetamide

Database IDs

• MDL Number: MFCD16746200
• PubChem SID: 180671641
• PubChem CID: 62390559

CALCULATED PROPERTIES

• Acid pKa: 12.940471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2137933
• LogD (pH = 7.4): -1.2137945
• Log P: -1.2137933
• Molar Refractivity: 39.2069 cm^3
• Polarizability: 15.491279 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.545

Product Information

• Purity: 95%