(6S)-2-methyl-6-(pyridin-3-yl)-1,2-oxazinane

• ChemBase ID: 174205
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1cncc(c1)[C@H]1ON(CCC1)C
• Canonical SMILES: CN1CCC[C@H](O1)c1cccnc1
• InChI: InChI=1S/C10H14N2O/c1-12-7-3-5-10(13-12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
• InChIKey: RSFSUBQOZSKHFU-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-2-methyl-6-(pyridin-3-yl)-1,2-oxazinane
• IUPAC Traditional name: (6S)-2-methyl-6-(pyridin-3-yl)-1,2-oxazinane
• Synonyms: 2-Methyl-6-(3-pyridyl)tetrahydro-1,2-oxazine

Database IDs

• PubChem SID: 164230115
• PubChem CID: 40524958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7648673
• LogD (pH = 7.4): 0.7754626
• Log P: 0.7755997
• Molar Refractivity: 50.6072 cm^3
• Polarizability: 20.119637 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol
• Apperance: White Solid
• Melting Point: 170-175°C dec.

REFERENCES

• Rayburn, C.H., et al.: JACS, 72, 1721 (1950)