2-fluoro-5-{imidazo[2,1-b][1,3]thiazol-6-yl}aniline

• ChemBase ID: 114282
• Molecular Formular: C11H8FN3S
• Molecular Mass: 233.2647232
• Monoisotopic Mass: 233.04229649
• SMILES: c12nc(cn1ccs2)c1cc(c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1N)c1cn2c(n1)scc2
• InChI: InChI=1S/C11H8FN3S/c12-8-2-1-7(5-9(8)13)10-6-15-3-4-16-11(15)14-10/h1-6H,13H2
• InChIKey: SGDJWMZMHGYPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-{imidazo[2,1-b][1,3]thiazol-6-yl}aniline
• IUPAC Traditional name: 2-fluoro-5-{imidazo[2,1-b][1,3]thiazol-6-yl}aniline
• Synonyms: (2-fluoro-5-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)amine

Database IDs

• MDL Number: MFCD21091636
• PubChem SID: 162100591
• PubChem CID: 52903491

CALCULATED PROPERTIES

• Acid pKa: 18.435743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2789366
• LogD (pH = 7.4): 2.283837
• Log P: 2.2839
• Molar Refractivity: 73.1934 cm^3
• Polarizability: 23.717522 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.66

Product Information

• Purity: 95%