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

• ChemBase ID: 114278
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: c12n(cc(n1)c1ccc(N)cc1)c(cs2)C
• Canonical SMILES: Nc1ccc(cc1)c1cn2c(n1)scc2C
• InChI: InChI=1S/C12H11N3S/c1-8-7-16-12-14-11(6-15(8)12)9-2-4-10(13)5-3-9/h2-7H,13H2,1H3
• InChIKey: YLXIYXBSYJWFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-methylimidazo[2,1-b][1,3]thiazol-6-yl}aniline
• IUPAC Traditional name: 4-{3-methylimidazo[2,1-b][1,3]thiazol-6-yl}aniline
• Synonyms: [4-(3-methylimidazo[2,1-{b}][1,3]thiazol-6-yl)phenyl]amine

Database IDs

• MDL Number: MFCD11602093
• PubChem SID: 162099331
• PubChem CID: 28325551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1451929
• LogD (pH = 7.4): 2.1587248
• Log P: 2.1589
• Molar Refractivity: 78.1267 cm^3
• Polarizability: 25.822655 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.135

Product Information

• Purity: 95+%