2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide hydrochloride

• ChemBase ID: 232698
• Molecular Formular: C13H14Cl2N2OS
• Molecular Mass: 317.23406
• Monoisotopic Mass: 316.02038944
• SMILES: n1c(scc1CCl)CC(=O)Nc1c(C)cccc1.Cl
• Canonical SMILES: ClCc1csc(n1)CC(=O)Nc1ccccc1C.Cl
• InChI: InChI=1S/C13H13ClN2OS.ClH/c1-9-4-2-3-5-11(9)16-12(17)6-13-15-10(7-14)8-18-13;/h2-5,8H,6-7H2,1H3,(H,16,17);1H
• InChIKey: BZUWSUAZIWMNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide hydrochloride
• Synonyms: 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08447159
• PubChem SID: 164288608
• PubChem CID: 42917359

CALCULATED PROPERTIES

• Acid pKa: 14.0170355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2637157
• LogD (pH = 7.4): 3.2637682
• Log P: 3.2637691
• Molar Refractivity: 74.7144 cm^3
• Polarizability: 28.033901 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.454

Product Information

• Purity: 95%
• Salt Data: HCl