1-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}ethan-1-ol

• ChemBase ID: 278359
• Molecular Formular: C7H7ClN2OS
• Molecular Mass: 202.66128
• Monoisotopic Mass: 201.99676153
• SMILES: n1c(c(n2c1scc2)C(O)C)Cl
• Canonical SMILES: CC(c1c(Cl)nc2n1ccs2)O
• InChI: InChI=1S/C7H7ClN2OS/c1-4(11)5-6(8)9-7-10(5)2-3-12-7/h2-4,11H,1H3
• InChIKey: PNSGXXCGFMEHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}ethan-1-ol
• IUPAC Traditional name: 1-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}ethanol
• Synonyms: 1-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}ethan-1-ol

Database IDs

• MDL Number: MFCD20441516
• PubChem SID: 164334269
• PubChem CID: 54594861

CALCULATED PROPERTIES

• Acid pKa: 13.965991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0747553
• LogD (pH = 7.4): 1.0747993
• Log P: 1.0748
• Molar Refractivity: 60.4907 cm^3
• Polarizability: 18.339697 Å^3
• Polar Surface Area: 37.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.169

Product Information

• Purity: 95%