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

• ChemBase ID: 113253
• Molecular Formular: C11H11BrN2S
• Molecular Mass: 283.18744
• Monoisotopic Mass: 281.98263136
• SMILES: c1(nc2c(s1)cc(cc2)Br)N1CCCC1
• Canonical SMILES: Brc1ccc2c(c1)sc(n2)N1CCCC1
• InChI: InChI=1S/C11H11BrN2S/c12-8-3-4-9-10(7-8)15-11(13-9)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2
• InChIKey: AYAVCCOKMKNKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05892921
• PubChem SID: 162098340
• PubChem CID: 6622296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0799103
• LogD (pH = 7.4): 4.080311
• Log P: 4.0803156
• Molar Refractivity: 66.1944 cm^3
• Polarizability: 26.12322 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.603

Product Information

• Purity: 95+%