N-methoxy-N-methyl-1,4-dioxane-2-carboxamide

• ChemBase ID: 284014
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: C(=O)(C1OCCOC1)N(OC)C
• Canonical SMILES: CN(C(=O)C1COCCO1)OC
• InChI: InChI=1S/C7H13NO4/c1-8(10-2)7(9)6-5-11-3-4-12-6/h6H,3-5H2,1-2H3
• InChIKey: KHGAHEVTGMUNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methoxy-N-methyl-1,4-dioxane-2-carboxamide
• IUPAC Traditional name: N-methoxy-N-methyl-1,4-dioxane-2-carboxamide
• Synonyms: N-methoxy-N-methyl-1,4-dioxane-2-carboxamide

Database IDs

• MDL Number: MFCD18840583
• PubChem SID: 180669545
• PubChem CID: 54595836

CALCULATED PROPERTIES

• Acid pKa: 13.782923
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.612499
• LogD (pH = 7.4): -0.6124992
• Log P: -0.612499
• Molar Refractivity: 40.8827 cm^3
• Polarizability: 16.313889 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.26

Product Information

• Purity: 95%