6-bromo-2-(morpholin-4-yl)-1,3-benzothiazole

• ChemBase ID: 113252
• Molecular Formular: C11H11BrN2OS
• Molecular Mass: 299.18684
• Monoisotopic Mass: 297.97754598
• SMILES: c1(nc2c(s1)cc(cc2)Br)N1CCOCC1
• Canonical SMILES: Brc1ccc2c(c1)sc(n2)N1CCOCC1
• InChI: InChI=1S/C11H11BrN2OS/c12-8-1-2-9-10(7-8)16-11(13-9)14-3-5-15-6-4-14/h1-2,7H,3-6H2
• InChIKey: XHJGDPWYFDRESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(morpholin-4-yl)-1,3-benzothiazole
• IUPAC Traditional name: 6-bromo-2-(morpholin-4-yl)-1,3-benzothiazole
• Synonyms: 6-bromo-2-morpholin-4-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD05892920
• PubChem SID: 162097964
• PubChem CID: 7110136

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4556346
• LogD (pH = 7.4): 3.456013
• Log P: 3.4560177
• Molar Refractivity: 67.7279 cm^3
• Polarizability: 26.869614 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.637

Product Information

• Purity: 95+%