4-hydroxyoxane-4-carboxamide

• ChemBase ID: 245556
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(=O)(C1(CCOCC1)O)N
• Canonical SMILES: NC(=O)C1(O)CCOCC1
• InChI: InChI=1S/C6H11NO3/c7-5(8)6(9)1-3-10-4-2-6/h9H,1-4H2,(H2,7,8)
• InChIKey: QQEWNVXINVYCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxyoxane-4-carboxamide
• IUPAC Traditional name: 4-hydroxyoxane-4-carboxamide
• Synonyms: 4-hydroxyoxane-4-carboxamide

Database IDs

• MDL Number: MFCD16694136
• PubChem SID: 164301466
• PubChem CID: 62225834

CALCULATED PROPERTIES

• Acid pKa: 12.679512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6582031
• LogD (pH = 7.4): -1.6582054
• Log P: -1.6582031
• Molar Refractivity: 34.6834 cm^3
• Polarizability: 13.671979 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.044

Product Information

• Purity: 95%