(5S)-5-(butan-2-yl)morpholin-3-one

• ChemBase ID: 174198
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: O1CC(=O)N[C@H](C1)C(C)CC
• Canonical SMILES: CC([C@H]1COCC(=O)N1)CC
• InChI: InChI=1S/C8H15NO2/c1-3-6(2)7-4-11-5-8(10)9-7/h6-7H,3-5H2,1-2H3,(H,9,10)/t6?,7-/m1/s1
• InChIKey: GOIZBQWGMLASCM-COBSHVIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-(butan-2-yl)morpholin-3-one
• IUPAC Traditional name: (5S)-5-(sec-butyl)morpholin-3-one
• Synonyms: (5S)-5-[(1S)-1-Methylpropyl]-3-morpholinone; (5S)-5-[(1S)-Methylpropyl]-morpholin-3-one

Database IDs

• CAS Number: 160141-20-8
• PubChem SID: 164230108
• PubChem CID: 15225764

CALCULATED PROPERTIES

• Acid pKa: 12.7946005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5963801
• LogD (pH = 7.4): 0.5963786
• Log P: 0.5963802
• Molar Refractivity: 41.8624 cm^3
• Polarizability: 16.65312 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Cyrstalline Powder
• Melting Point: 96-99°C