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

• ChemBase ID: 113250
• Molecular Formular: C11H11BrN2OS
• Molecular Mass: 299.18684
• Monoisotopic Mass: 297.97754598
• SMILES: c1(nc2c(s1)cccc2Br)N1CCOCC1
• Canonical SMILES: Brc1cccc2c1nc(s2)N1CCOCC1
• InChI: InChI=1S/C11H11BrN2OS/c12-8-2-1-3-9-10(8)13-11(16-9)14-4-6-15-7-5-14/h1-3H,4-7H2
• InChIKey: BSGYBUVBUZPKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05892892
• PubChem SID: 162097947
• PubChem CID: 7110117

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4559329
• LogD (pH = 7.4): 3.4560168
• Log P: 3.4560177
• Molar Refractivity: 67.7279 cm^3
• Polarizability: 26.878006 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.598

Product Information

• Purity: 95+%