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

• ChemBase ID: 286060
• Molecular Formular: C7H10ClNOS
• Molecular Mass: 191.6784
• Monoisotopic Mass: 191.01716263
• SMILES: n1c(scc1CCl)C(OC)C
• Canonical SMILES: CC(c1nc(cs1)CCl)OC
• InChI: InChI=1S/C7H10ClNOS/c1-5(10-2)7-9-6(3-8)4-11-7/h4-5H,3H2,1-2H3
• InChIKey: VNUDCYYHBDWOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16079179
• PubChem SID: 180671591
• PubChem CID: 61695932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8184413
• LogD (pH = 7.4): 1.8184597
• Log P: 1.81846
• Molar Refractivity: 45.9991 cm^3
• Polarizability: 18.059101 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.155

Product Information

• Purity: 95%