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

• ChemBase ID: 254437
• Molecular Formular: C12H16ClN3OS
• Molecular Mass: 285.79294
• Monoisotopic Mass: 285.07026083
• SMILES: n1c(scc1CN1CCNCC1)c1occc1.Cl
• Canonical SMILES: N1CCN(CC1)Cc1csc(n1)c1ccco1.Cl
• InChI: InChI=1S/C12H15N3OS.ClH/c1-2-11(16-7-1)12-14-10(9-17-12)8-15-5-3-13-4-6-15;/h1-2,7,9,13H,3-6,8H2;1H
• InChIKey: VYYOAIRCQRPPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863275
• PubChem SID: 164310347
• PubChem CID: 42943463

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9132826
• LogD (pH = 7.4): -0.6003822
• Log P: 1.2039958
• Molar Refractivity: 77.5348 cm^3
• Polarizability: 26.794312 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.703

Product Information

• Purity: 95%