N-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}benzamide hydrochloride

• ChemBase ID: 255835
• Molecular Formular: C12H12Cl2N2OS
• Molecular Mass: 303.20748
• Monoisotopic Mass: 302.00473937
• SMILES: n1c(scc1CCl)CNC(=O)c1ccccc1.Cl
• Canonical SMILES: ClCc1csc(n1)CNC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C12H11ClN2OS.ClH/c13-6-10-8-17-11(15-10)7-14-12(16)9-4-2-1-3-5-9;/h1-5,8H,6-7H2,(H,14,16);1H
• InChIKey: WELFFTRMWFEYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}benzamide hydrochloride
• IUPAC Traditional name: N-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}benzamide hydrochloride
• Synonyms: N-{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}benzamide hydrochloride

Database IDs

• MDL Number: MFCD09054664
• PubChem SID: 164311745
• PubChem CID: 17557965

CALCULATED PROPERTIES

• Acid pKa: 14.679281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1726694
• LogD (pH = 7.4): 2.172708
• Log P: 2.1727085
• Molar Refractivity: 68.5258 cm^3
• Polarizability: 26.077518 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%