2-(hydroxymethyl)-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 285491
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: c12c(nc([nH]c1=O)CO)scc2c1ccccc1
• Canonical SMILES: OCc1nc2scc(c2c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C13H10N2O2S/c16-6-10-14-12(17)11-9(7-18-13(11)15-10)8-4-2-1-3-5-8/h1-5,7,16H,6H2,(H,14,15,17)
• InChIKey: LIOOSSKXGJFYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(hydroxymethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(hydroxymethyl)-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD07759276
• PubChem SID: 180671022
• PubChem CID: 16769032

CALCULATED PROPERTIES

• Acid pKa: 8.992875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5497271
• LogD (pH = 7.4): 1.5401778
• Log P: 1.5498557
• Molar Refractivity: 70.494 cm^3
• Polarizability: 27.067192 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.974

Product Information

• Purity: 95%