2-(2-methyl-1,3-dioxan-2-yl)ethan-1-amine

• ChemBase ID: 173590
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C1COC(OC1)(CCN)C
• Canonical SMILES: NCCC1(C)OCCCO1
• InChI: InChI=1S/C7H15NO2/c1-7(3-4-8)9-5-2-6-10-7/h2-6,8H2,1H3
• InChIKey: XTNTZIOFZXYZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-dioxan-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-methyl-1,3-dioxan-2-yl)ethanamine
• Synonyms: 2-Methyl-1,3-dioxane-2-ethanamine

Database IDs

• CAS Number: 218602-40-5
• PubChem SID: 164229500
• PubChem CID: 11116186

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.4849539
• Log P: 0.01326883
• Molar Refractivity: 39.1134 cm^3
• Polarizability: 15.811754 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0067496

DETAILS

Toronto Research Chemicals - M303665

Used in the synthesis of alkaloid (-)-(2S,4S) SS 20846 A and its C-4 epimer.

REFERENCES

• Ripoche, I., et al.: Bio-Organic Chem., 20, 3485 (1998)