5,6-dihydro-1,4-dioxin-2-ylmethanamine

• ChemBase ID: 281305
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(=COCCO1)CN
• Canonical SMILES: NCC1=COCCO1
• InChI: InChI=1S/C5H9NO2/c6-3-5-4-7-1-2-8-5/h4H,1-3,6H2
• InChIKey: ZWEQSRJRQXDGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-1,4-dioxin-2-ylmethanamine
• IUPAC Traditional name: 5,6-dihydro-1,4-dioxin-2-ylmethanamine
• Synonyms: 5,6-dihydro-1,4-dioxin-2-ylmethanamine

Database IDs

• MDL Number: MFCD11858147
• PubChem SID: 180666836
• PubChem CID: 39872029

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9375107
• LogD (pH = 7.4): -2.4836514
• Log P: -1.1013386
• Molar Refractivity: 30.4849 cm^3
• Polarizability: 11.89608 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.766

Product Information

• Purity: 95%