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

• ChemBase ID: 260026
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: n12c(nc(cc1=O)CO)scc2
• Canonical SMILES: OCc1cc(=O)n2c(n1)scc2
• InChI: InChI=1S/C7H6N2O2S/c10-4-5-3-6(11)9-1-2-12-7(9)8-5/h1-3,10H,4H2
• InChIKey: XHVAEOYEFHRBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(hydroxymethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-(hydroxymethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 7-(hydroxymethyl)-5H-pyrimido[2,1-b][1,3]thiazol-5-one

Database IDs

• MDL Number: MFCD08442904
• PubChem SID: 164315936
• PubChem CID: 13105852

CALCULATED PROPERTIES

• Acid pKa: 14.476344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.042376515
• LogD (pH = 7.4): 0.04237649
• Log P: 0.042376526
• Molar Refractivity: 47.1781 cm^3
• Polarizability: 17.384914 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): -1.662

Product Information

• Purity: 95%