2-(chloromethyl)-[1,3]thiazolo[5,4-b]pyridine

• ChemBase ID: 244383
• Molecular Formular: C7H5ClN2S
• Molecular Mass: 184.646
• Monoisotopic Mass: 183.98619685
• SMILES: s1c2c(nc1CCl)cccn2
• Canonical SMILES: ClCc1nc2c(s1)nccc2
• InChI: InChI=1S/C7H5ClN2S/c8-4-6-10-5-2-1-3-9-7(5)11-6/h1-3H,4H2
• InChIKey: PEZKJSQLIHPQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-[1,3]thiazolo[5,4-b]pyridine
• IUPAC Traditional name: 2-(chloromethyl)-[1,3]thiazolo[5,4-b]pyridine
• Synonyms: 2-(chloromethyl)-[1,3]thiazolo[5,4-b]pyridine

Database IDs

• MDL Number: MFCD12131127
• PubChem SID: 164300293
• PubChem CID: 14204207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9236693
• LogD (pH = 7.4): 1.9236699
• Log P: 1.9236699
• Molar Refractivity: 44.1183 cm^3
• Polarizability: 17.757652 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.562

Product Information

• Purity: 95%