thieno[2,3-d]pyrimidin-4-ol

• ChemBase ID: 171365
• Molecular Formular: C6H4N2OS
• Molecular Mass: 152.17376
• Monoisotopic Mass: 152.00443376
• SMILES: n1cnc2c(c1O)ccs2
• Canonical SMILES: Oc1ncnc2c1ccs2
• InChI: InChI=1S/C6H4N2OS/c9-5-4-1-2-10-6(4)8-3-7-5/h1-3H,(H,7,8,9)
• InChIKey: JEDVKUHCDPPWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[2,3-d]pyrimidin-4-ol
• IUPAC Traditional name: thieno[2,3-d]pyrimidin-4-ol
• Synonyms: Thieno[2,3-d]pyrimidin-4-one; Thieno[2,3-d]pyrimidin-4-ol; 4-Hydroxythieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 14080-50-3
• PubChem SID: 164227275
• PubChem CID: 2808547

CALCULATED PROPERTIES

• Acid pKa: 12.20076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5841103
• LogD (pH = 7.4): 1.5841076
• Log P: 1.5841146
• Molar Refractivity: 38.3094 cm^3
• Polarizability: 14.69999 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: 262-265°C

Safety Information

• Storage Condition: -20°C Freezer