2-(4-methyl-1,3-thiazol-2-yl)-1-(piperazin-1-yl)ethan-1-one dihydrochloride

• ChemBase ID: 255818
• Molecular Formular: C10H17Cl2N3OS
• Molecular Mass: 298.23248
• Monoisotopic Mass: 297.04693854
• SMILES: c1(nc(cs1)C)CC(=O)N1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(N1CCNCC1)Cc1scc(n1)C.Cl.Cl
• InChI: InChI=1S/C10H15N3OS.2ClH/c1-8-7-15-9(12-8)6-10(14)13-4-2-11-3-5-13;;/h7,11H,2-6H2,1H3;2*1H
• InChIKey: YCKHZYXDLKHWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,3-thiazol-2-yl)-1-(piperazin-1-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 2-(4-methyl-1,3-thiazol-2-yl)-1-(piperazin-1-yl)ethanone dihydrochloride
• Synonyms: 2-(4-methyl-1,3-thiazol-2-yl)-1-(piperazin-1-yl)ethan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD12912732
• PubChem SID: 164311728
• PubChem CID: 45791376

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3918989
• LogD (pH = 7.4): -0.6776487
• Log P: -0.1168169
• Molar Refractivity: 59.0137 cm^3
• Polarizability: 22.948 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.103

Product Information

• Purity: 95%