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

• ChemBase ID: 236081
• Molecular Formular: C11H19N3OS
• Molecular Mass: 241.35306
• Monoisotopic Mass: 241.12488324
• SMILES: n1c(scc1CN1CCNCC1)C(OC)C
• Canonical SMILES: COC(c1scc(n1)CN1CCNCC1)C
• InChI: InChI=1S/C11H19N3OS/c1-9(15-2)11-13-10(8-16-11)7-14-5-3-12-4-6-14/h8-9,12H,3-7H2,1-2H3
• InChIKey: KKPQNCNHQNXBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196507
• PubChem SID: 164291991
• PubChem CID: 71755635

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.4795072
• LogD (pH = 7.4): -1.1670027
• Log P: 0.6366863
• Molar Refractivity: 65.4303 cm^3
• Polarizability: 25.856163 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.326

Product Information

• Purity: 95%