4-(chloromethyl)-2-(2-methoxyphenyl)-1,3-thiazole hydrochloride

• ChemBase ID: 234556
• Molecular Formular: C11H11Cl2NOS
• Molecular Mass: 276.18214
• Monoisotopic Mass: 274.99384034
• SMILES: c1(nc(cs1)CCl)c1c(OC)cccc1.Cl
• Canonical SMILES: COc1ccccc1c1scc(n1)CCl.Cl
• InChI: InChI=1S/C11H10ClNOS.ClH/c1-14-10-5-3-2-4-9(10)11-13-8(6-12)7-15-11;/h2-5,7H,6H2,1H3;1H
• InChIKey: HJMCIICXALMZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07290429
• PubChem SID: 164290466
• PubChem CID: 16246922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.167793
• LogD (pH = 7.4): 3.1678507
• Log P: 3.1678514
• Molar Refractivity: 72.1759 cm^3
• Polarizability: 24.565144 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%
• Salt Data: HCl