4-(5-bromo-1,3,4-thiadiazol-2-yl)morpholine

• ChemBase ID: 65432
• Molecular Formular: C6H8BrN3OS
• Molecular Mass: 250.11622
• Monoisotopic Mass: 248.95714489
• SMILES: c1(sc(nn1)Br)N1CCOCC1
• Canonical SMILES: Brc1nnc(s1)N1CCOCC1
• InChI: InChI=1S/C6H8BrN3OS/c7-5-8-9-6(12-5)10-1-3-11-4-2-10/h1-4H2
• InChIKey: KNPRIAYJCRBMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-1,3,4-thiadiazol-2-yl)morpholine
• IUPAC Traditional name: 4-(5-bromo-1,3,4-thiadiazol-2-yl)morpholine
• Synonyms: 4-(5-Bromo-1,3,4-thiadiazol-2-yl)morpholine

Database IDs

• CAS Number: 1341405-19-3
• MDL Number: MFCD12923103
• PubChem SID: 162031171
• PubChem CID: 56965720

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3861521
• LogD (pH = 7.4): 1.3861524
• Log P: 1.3861524
• Molar Refractivity: 51.9904 cm^3
• Polarizability: 18.954649 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 128 °C; 127-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 97%