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

• ChemBase ID: 287870
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: Oc1c2ccsc2nc(c2ccccc2)n1
• Canonical SMILES: Oc1nc(nc2c1ccs2)c1ccccc1
• InChI: InChI=1S/C12H8N2OS/c15-11-9-6-7-16-12(9)14-10(13-11)8-4-2-1-3-5-8/h1-7H,(H,13,14,15)
• InChIKey: KUUDXSBOSKAIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylthieno[2,3-d]pyrimidin-4-ol
• IUPAC Traditional name: 2-phenylthieno[2,3-d]pyrimidin-4-ol
• Synonyms: 2-Phenylthieno[2,3-d]pyrimidin-4-ol

Database IDs

• CAS Number: 56843-76-6
• MDL Number: MFCD16657451
• PubChem SID: 180673401
• PubChem CID: 12215481

CALCULATED PROPERTIES

• Acid pKa: 12.273992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9581816
• LogD (pH = 7.4): 3.9581823
• Log P: 3.958188
• Molar Refractivity: 73.7205 cm^3
• Polarizability: 24.945364 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%