(3R)-3-amino-1-(morpholin-4-yl)-4-(phenylsulfanyl)butan-1-one

• ChemBase ID: 160366
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: C1OCCN(C1)C(=O)C[C@H](CSc1ccccc1)N
• Canonical SMILES: N[C@H](CC(=O)N1CCOCC1)CSc1ccccc1
• InChI: InChI=1S/C14H20N2O2S/c15-12(11-19-13-4-2-1-3-5-13)10-14(17)16-6-8-18-9-7-16/h1-5,12H,6-11,15H2/t12-/m1/s1
• InChIKey: GRCXARDDTSJXTN-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-1-(morpholin-4-yl)-4-(phenylsulfanyl)butan-1-one
• IUPAC Traditional name: (3R)-3-amino-1-(morpholin-4-yl)-4-(phenylsulfanyl)butan-1-one
• Synonyms: (3R)-3-Amino-1-(4-morpholinyl)-4-(phenylthio)-1-butanone; 4-[(3R)-3-Amino-1-oxo-4-(phenylthio)butyl]morpholine

Database IDs

• CAS Number: 870812-94-5
• PubChem SID: 162254501
• PubChem CID: 59186675

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0682492
• LogD (pH = 7.4): -0.57617205
• Log P: 0.7414659
• Molar Refractivity: 78.1142 cm^3
• Polarizability: 30.80216 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethylformamide; Methanol
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - A618775

Intermediate in the production of cell death regulators and apoptosis promoters.