1-{[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl}piperazine hydrochloride

• ChemBase ID: 252983
• Molecular Formular: C15H20ClN3OS
• Molecular Mass: 325.8568
• Monoisotopic Mass: 325.10156096
• SMILES: n1c(scc1CN1CCNCC1)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)c1scc(n1)CN1CCNCC1.Cl
• InChI: InChI=1S/C15H19N3OS.ClH/c1-19-14-4-2-12(3-5-14)15-17-13(11-20-15)10-18-8-6-16-7-9-18;/h2-5,11,16H,6-10H2,1H3;1H
• InChIKey: GPQYLPSRVCQABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692021
• PubChem SID: 164308893
• PubChem CID: 16392022

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1337644
• LogD (pH = 7.4): 0.18015364
• Polarizability: 32.423233 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Log P: 1.9860779
• Molar Refractivity: 91.6071 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.337

Product Information

• Purity: 95%
• Salt Data: HCl