2-chloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one

• ChemBase ID: 309133
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: N1(C(=O)CCl)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: ClCC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C8H14ClNO2/c1-6-4-10(8(11)3-9)5-7(2)12-6/h6-7H,3-5H2,1-2H3/t6-,7+
• InChIKey: SMTSEWHPTUIWBY-KNVOCYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
• Synonyms: cis-4-(chloroacetyl)-2,6-dimethylmorpholine

Database IDs

• MDL Number: MFCD14702881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5690572
• LogD (pH = 7.4): 0.5690572
• Log P: 0.5690572
• Molar Refractivity: 46.9246 cm^3
• Polarizability: 18.534655 Å^3
• Polar Surface Area: 29.54 Å^2