6-chloro-5-nitroimidazo[2,1-b][1,3]thiazole

• ChemBase ID: 41795
• Molecular Formular: C5H2ClN3O2S
• Molecular Mass: 203.60628
• Monoisotopic Mass: 202.955625
• SMILES: c1(n2c(nc1Cl)scc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C5H2ClN3O2S/c6-3-4(9(10)11)8-1-2-12-5(8)7-3/h1-2H
• InChIKey: VLASBESFPINWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-nitroimidazo[2,1-b][1,3]thiazole
• IUPAC Traditional name: 6-chloro-5-nitroimidazo[2,1-b][1,3]thiazole
• Synonyms: 6-Chloro-5-nitroimidazo[2,1-b][1,3]thiazole

Database IDs

• CAS Number: 23576-89-8
• MDL Number: MFCD00138960
• PubChem SID: 162046558
• PubChem CID: 301408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6291
• LogD (pH = 7.4): 1.6291
• Log P: 1.6291
• Molar Refractivity: 55.9565 cm^3
• Polarizability: 16.148775 Å^3
• Polar Surface Area: 63.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C; 192 - 193 °C; 192-193°C
• Hydrophobicity(logP): 1.582

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%