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

• ChemBase ID: 116242
• Molecular Formular: C11H12FN3S
• Molecular Mass: 237.2964832
• Monoisotopic Mass: 237.07359662
• SMILES: c1(nc2c(s1)cccc2F)N1CCNCC1
• Canonical SMILES: Fc1cccc2c1nc(s2)N1CCNCC1
• InChI: InChI=1S/C11H12FN3S/c12-8-2-1-3-9-10(8)14-11(16-9)15-6-4-13-5-7-15/h1-3,13H,4-7H2
• InChIKey: SOJXHLNSZHYCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 4-fluoro-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 4-Fluoro-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD09743165
• PubChem SID: 162100965
• PubChem CID: 42281678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39624155
• LogD (pH = 7.4): 1.2157297
• Log P: 2.5125391
• Molar Refractivity: 62.0024 cm^3
• Polarizability: 24.57478 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.644

Product Information

• Purity: 95+%