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

• ChemBase ID: 55565
• Molecular Formular: C11H11Cl2NOS
• Molecular Mass: 276.18214
• Monoisotopic Mass: 274.99384034
• SMILES: c1(ncc(s1)CCl)c1cc(OC)ccc1.Cl
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CCl.Cl
• InChI: InChI=1S/C11H10ClNOS.ClH/c1-14-9-4-2-3-8(5-9)11-13-7-10(6-12)15-11;/h2-5,7H,6H2,1H3;1H
• InChIKey: XRRDBPFWNHZRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(3-methoxyphenyl)-1,3-thiazole hydrochloride
• IUPAC Traditional name: 5-(chloromethyl)-2-(3-methoxyphenyl)-1,3-thiazole hydrochloride
• Synonyms: 5-(Chloromethyl)-2-(3-methoxyphenyl)-1,3-thiazole hydrochloride

Database IDs

• CAS Number: 915920-12-6
• MDL Number: MFCD18071249
• PubChem SID: 162060328
• PubChem CID: 54759132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2186139
• LogD (pH = 7.4): 3.2188165
• Log P: 3.2188191
• Molar Refractivity: 72.4822 cm^3
• Polarizability: 24.561897 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false