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

• ChemBase ID: 288993
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: Oc1c2c(ccs2)nc(c2ccccc2)n1
• Canonical SMILES: Oc1nc(nc2c1scc2)c1ccccc1
• InChI: InChI=1S/C12H8N2OS/c15-12-10-9(6-7-16-10)13-11(14-12)8-4-2-1-3-5-8/h1-7H,(H,13,14,15)
• InChIKey: IQFQFNJSTCCSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18678-14-3
• MDL Number: MFCD03011928
• PubChem SID: 180674524
• PubChem CID: 1485379

CALCULATED PROPERTIES

• Acid pKa: 11.683602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9913993
• LogD (pH = 7.4): 3.9913785
• Log P: 3.9914007
• Molar Refractivity: 73.3959 cm^3
• Polarizability: 25.616955 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%