5-fluoro-2-(piperidin-4-yl)-1,3-benzothiazole

• ChemBase ID: 286231
• Molecular Formular: C12H13FN2S
• Molecular Mass: 236.3084232
• Monoisotopic Mass: 236.07834765
• SMILES: n1c(sc2c1cc(cc2)F)C1CCNCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(s2)C1CCNCC1
• InChI: InChI=1S/C12H13FN2S/c13-9-1-2-11-10(7-9)15-12(16-11)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2
• InChIKey: OLBCXLRTNNMXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(piperidin-4-yl)-1,3-benzothiazole
• IUPAC Traditional name: 5-fluoro-2-(piperidin-4-yl)-1,3-benzothiazole
• Synonyms: 5-fluoro-2-(piperidin-4-yl)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11636812
• PubChem SID: 180671762
• PubChem CID: 18365370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7272363
• LogD (pH = 7.4): 0.09358589
• Log P: 2.4828162
• Molar Refractivity: 62.2174 cm^3
• Polarizability: 25.19171 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%