N-(4-fluorophenyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 229640
• Molecular Formular: C13H9FN2S
• Molecular Mass: 244.2873632
• Monoisotopic Mass: 244.04704752
• SMILES: c1(nc2c(s1)cccc2)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C13H9FN2S/c14-9-5-7-10(8-6-9)15-13-16-11-3-1-2-4-12(11)17-13/h1-8H,(H,15,16)
• InChIKey: KQKQLYWDIYNFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(4-fluoro-phenyl)-amine

Database IDs

• CAS Number: 348-45-8
• MDL Number: MFCD02724893
• PubChem SID: 164285550
• PubChem CID: 2360905

CALCULATED PROPERTIES

• Acid pKa: 13.157492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3793845
• LogD (pH = 7.4): 4.3803368
• Log P: 4.3803496
• Molar Refractivity: 65.3046 cm^3
• Polarizability: 25.990063 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.805

Product Information

• Purity: 95%