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

• ChemBase ID: 234615
• Molecular Formular: C11H11Cl2NOS
• Molecular Mass: 276.18214
• Monoisotopic Mass: 274.99384034
• SMILES: n1c(scc1CCl)c1cc(OC)ccc1.Cl
• Canonical SMILES: COc1cccc(c1)c1scc(n1)CCl.Cl
• InChI: InChI=1S/C11H10ClNOS.ClH/c1-14-10-4-2-3-8(5-10)11-13-9(6-12)7-15-11;/h2-5,7H,6H2,1H3;1H
• InChIKey: VUCGEMXPLYXURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55315-31-6
• MDL Number: MFCD07287826
• PubChem SID: 164290525
• PubChem CID: 16196167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1677544
• LogD (pH = 7.4): 3.1678503
• Log P: 3.1678514
• Molar Refractivity: 72.1759 cm^3
• Polarizability: 24.560276 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 48°C
• Hydrophobicity(logP): 3.166

Product Information

• Purity: 95%
• Salt Data: HCl