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

• ChemBase ID: 260025
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: c12n(c(=O)cc(n1)CO)c(cs2)C
• Canonical SMILES: OCc1cc(=O)n2c(n1)scc2C
• InChI: InChI=1S/C8H8N2O2S/c1-5-4-13-8-9-6(3-11)2-7(12)10(5)8/h2,4,11H,3H2,1H3
• InChIKey: CFFHJFDYYKPWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442964
• PubChem SID: 164315935
• PubChem CID: 16769741

CALCULATED PROPERTIES

• Acid pKa: 14.476286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24444923
• LogD (pH = 7.4): 0.2444492
• Log P: 0.24444924
• Molar Refractivity: 52.9972 cm^3
• Polarizability: 19.213686 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -1.163

Product Information

• Purity: 95%