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

• ChemBase ID: 43106
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: c12nc(cn1ccs2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1cn2c(n1)scc2
• InChI: InChI=1S/C11H9N3S/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10/h1-7H,12H2
• InChIKey: RYXSOPRSCTXCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{imidazo[2,1-b][1,3]thiazol-6-yl}aniline
• IUPAC Traditional name: 4-{imidazo[2,1-b][1,3]thiazol-6-yl}aniline
• Synonyms: 4-Imidazo[2,1-b][1,3]thiazol-6-ylaniline; 4-Imidazo[2,1-b]thiazol-6-yl-phenylamine

Database IDs

• CAS Number: 183668-02-2
• MDL Number: MFCD01624149
• PubChem SID: 162047869
• PubChem CID: 877648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1361444
• LogD (pH = 7.4): 2.1442952
• Log P: 2.1444
• Molar Refractivity: 72.977 cm^3
• Polarizability: 24.060022 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C; 207 - 209 °C; 207-209°C
• Partition Coefficient: 1.472
• Hydrophobicity(logP): 2.019

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%