2-(chloromethyl)-4H,6H,7H-pyrano[4,3-d][1,3]thiazole

• ChemBase ID: 247951
• Molecular Formular: C7H8ClNOS
• Molecular Mass: 189.66252
• Monoisotopic Mass: 189.00151256
• SMILES: n1c2c(sc1CCl)COCC2
• Canonical SMILES: ClCc1nc2c(s1)COCC2
• InChI: InChI=1S/C7H8ClNOS/c8-3-7-9-5-1-2-10-4-6(5)11-7/h1-4H2
• InChIKey: GNIGCJDBKCCTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4H,6H,7H-pyrano[4,3-d][1,3]thiazole
• IUPAC Traditional name: 2-(chloromethyl)-4H,6H,7H-pyrano[4,3-d][1,3]thiazole
• Synonyms: 2-(chloromethyl)-4H,6H,7H-pyrano[4,3-d][1,3]thiazole

Database IDs

• MDL Number: MFCD17251323
• PubChem SID: 164303861
• PubChem CID: 62921995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3703413
• LogD (pH = 7.4): 1.3703748
• Log P: 1.3703753
• Molar Refractivity: 44.5433 cm^3
• Polarizability: 17.278452 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.521

Product Information

• Purity: 95%