2-(morpholin-4-yl)-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 233165
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: N1=C(SCC1=O)N1CCOCC1
• Canonical SMILES: O=C1CSC(=N1)N1CCOCC1
• InChI: InChI=1S/C7H10N2O2S/c10-6-5-12-7(8-6)9-1-3-11-4-2-9/h1-5H2
• InChIKey: HKPOETYJKCUXBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 2-(morpholin-4-yl)-5H-1,3-thiazol-4-one
• Synonyms: 2-morpholin-4-yl-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 16781-67-2
• MDL Number: MFCD00758530
• PubChem SID: 164289075
• PubChem CID: 704317

CALCULATED PROPERTIES

• Acid pKa: 5.302235
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.74913776
• LogD (pH = 7.4): -2.3716278
• Log P: -0.3389544
• Molar Refractivity: 46.6626 cm^3
• Polarizability: 17.952942 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -0.17

Product Information

• Purity: 95%