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

• ChemBase ID: 283361
• Molecular Formular: C12H21N3OS
• Molecular Mass: 255.37964
• Monoisotopic Mass: 255.14053331
• SMILES: n1c(scc1CN1CCNCC1)C(OCC)C
• Canonical SMILES: CCOC(c1scc(n1)CN1CCNCC1)C
• InChI: InChI=1S/C12H21N3OS/c1-3-16-10(2)12-14-11(9-17-12)8-15-6-4-13-5-7-15/h9-10,13H,3-8H2,1-2H3
• InChIKey: BKAKCNAWBSFHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20501988
• PubChem SID: 180668892
• PubChem CID: 54595740

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.122699
• LogD (pH = 7.4): -0.8101947
• Log P: 0.9934943
• Molar Refractivity: 70.1789 cm^3
• Polarizability: 27.694221 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%