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

• ChemBase ID: 113251
• Molecular Formular: C11H11BrN2S
• Molecular Mass: 283.18744
• Monoisotopic Mass: 281.98263136
• SMILES: c1(nc2c(s1)cccc2Br)N1CCCC1
• Canonical SMILES: Brc1cccc2c1nc(s2)N1CCCC1
• InChI: InChI=1S/C11H11BrN2S/c12-8-4-3-5-9-10(8)13-11(15-9)14-6-1-2-7-14/h3-5H,1-2,6-7H2
• InChIKey: WAYNPMSWDJISPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05892893
• PubChem SID: 162098830
• PubChem CID: 7110118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.080226
• LogD (pH = 7.4): 4.0803146
• Log P: 4.0803156
• Molar Refractivity: 66.1944 cm^3
• Polarizability: 26.131725 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.564

Product Information

• Purity: 95+%