4-(chloromethyl)-2-[4-(propan-2-yl)phenyl]-1,3-thiazole hydrochloride

• ChemBase ID: 244843
• Molecular Formular: C13H15Cl2NS
• Molecular Mass: 288.2359
• Monoisotopic Mass: 287.03022585
• SMILES: n1c(scc1CCl)c1ccc(cc1)C(C)C.Cl
• Canonical SMILES: ClCc1csc(n1)c1ccc(cc1)C(C)C.Cl
• InChI: InChI=1S/C13H14ClNS.ClH/c1-9(2)10-3-5-11(6-4-10)13-15-12(7-14)8-16-13;/h3-6,8-9H,7H2,1-2H3;1H
• InChIKey: UYGNYLBJHALWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-[4-(propan-2-yl)phenyl]-1,3-thiazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-2-(4-isopropylphenyl)-1,3-thiazole hydrochloride
• Synonyms: 4-(chloromethyl)-2-(4-isopropylphenyl)-1,3-thiazole hydrochloride

Database IDs

• MDL Number: MFCD07287303
• PubChem SID: 164300753
• PubChem CID: 16243664

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5704174
• LogD (pH = 7.4): 4.5705304
• Log P: 4.570532
• Molar Refractivity: 79.9035 cm^3
• Polarizability: 27.475248 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.573

Product Information

• Purity: 95%
• Salt Data: HCl