6-fluoro-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 116236
• Molecular Formular: C11H12FN3S
• Molecular Mass: 237.2964832
• Monoisotopic Mass: 237.07359662
• SMILES: c1(nc2c(s1)cc(cc2)F)N1CCNCC1
• Canonical SMILES: Fc1ccc2c(c1)sc(n2)N1CCNCC1
• InChI: InChI=1S/C11H12FN3S/c12-8-1-2-9-10(7-8)16-11(14-9)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2
• InChIKey: SAAAUUMNBLXAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 6-fluoro-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 6-Fluoro-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD09743163
• PubChem SID: 162101493
• PubChem CID: 22028976

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39254013
• LogD (pH = 7.4): 1.2227193
• Log P: 2.5125391
• Molar Refractivity: 62.0024 cm^3
• Polarizability: 24.56915 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.683

Product Information

• Purity: 95+%