4-(chloromethyl)-2-(methoxymethyl)-1,3-thiazole

• ChemBase ID: 284120
• Molecular Formular: C6H8ClNOS
• Molecular Mass: 177.65182
• Monoisotopic Mass: 177.00151256
• SMILES: n1c(csc1COC)CCl
• Canonical SMILES: COCc1nc(cs1)CCl
• InChI: InChI=1S/C6H8ClNOS/c1-9-3-6-8-5(2-7)4-10-6/h4H,2-3H2,1H3
• InChIKey: LVUAQOMXCHGZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(methoxymethyl)-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(methoxymethyl)-1,3-thiazole
• Synonyms: 4-(chloromethyl)-2-(methoxymethyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD11178189
• PubChem SID: 180669651
• PubChem CID: 15290890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2496741
• LogD (pH = 7.4): 1.2496955
• Log P: 1.2496958
• Molar Refractivity: 41.5052 cm^3
• Polarizability: 16.238848 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.846

Product Information

• Purity: 95%