7-(piperazin-1-ylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one dihydrochloride

• ChemBase ID: 250791
• Molecular Formular: C11H16Cl2N4OS
• Molecular Mass: 323.24194
• Monoisotopic Mass: 322.04218751
• SMILES: n12c(nc(cc1=O)CN1CCNCC1)scc2.Cl.Cl
• Canonical SMILES: O=c1cc(CN2CCNCC2)nc2n1ccs2.Cl.Cl
• InChI: InChI=1S/C11H14N4OS.2ClH/c16-10-7-9(8-14-3-1-12-2-4-14)13-11-15(10)5-6-17-11;;/h5-7,12H,1-4,8H2;2*1H
• InChIKey: JRZIAXUCGGVUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(piperazin-1-ylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one dihydrochloride
• IUPAC Traditional name: 7-(piperazin-1-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one dihydrochloride
• Synonyms: 7-(piperazin-1-ylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one dihydrochloride

Database IDs

• MDL Number: MFCD07687289
• PubChem SID: 164306701
• PubChem CID: 45286047

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9028454
• LogD (pH = 7.4): -1.5896678
• Log P: 0.2151947
• Molar Refractivity: 69.6603 cm^3
• Polarizability: 26.407858 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 192°C
• Hydrophobicity(logP): -0.791

Product Information

• Purity: 95%
• Salt Data: 2HCl