(2S,6R)-4-(5-bromo-1,3,4-thiadiazol-2-yl)-2,6-dimethylmorpholine

• ChemBase ID: 65430
• Molecular Formular: C8H12BrN3OS
• Molecular Mass: 278.16938
• Monoisotopic Mass: 276.98844502
• SMILES: c1(sc(nn1)Br)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nnc(s1)Br
• InChI: InChI=1S/C8H12BrN3OS/c1-5-3-12(4-6(2)13-5)8-11-10-7(9)14-8/h5-6H,3-4H2,1-2H3/t5-,6+
• InChIKey: YVYAMLQGTQKWOA-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6R)-4-(5-bromo-1,3,4-thiadiazol-2-yl)-2,6-dimethylmorpholine; (2R,6S)-4-(5-bromo-1,3,4-thiadiazol-2-yl)-2,6-dimethylmorpholine
• IUPAC Traditional name: (2S,6R)-4-(5-bromo-1,3,4-thiadiazol-2-yl)-2,6-dimethylmorpholine; (2R,6S)-4-(5-bromo-1,3,4-thiadiazol-2-yl)-2,6-dimethylmorpholine
• Synonyms: 4-(5-Bromo-1,3,4-thiadiazol-2-yl)-cis-2,6-dimethylmorpholine

Database IDs

• MDL Number: MFCD21333210
• PubChem SID: 162031169
• PubChem CID: 66545214

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2193022
• LogD (pH = 7.4): 2.2193024
• Log P: 2.2193024
• Molar Refractivity: 60.828 cm^3
• Polarizability: 22.535154 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71 °C; 69-71°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%