6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-ol

• ChemBase ID: 113418
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c12c(c(c(s1)C)c1ccccc1)c(ncn2)O
• Canonical SMILES: Cc1sc2c(c1c1ccccc1)c(O)ncn2
• InChI: InChI=1S/C13H10N2OS/c1-8-10(9-5-3-2-4-6-9)11-12(16)14-7-15-13(11)17-8/h2-7H,1H3,(H,14,15,16)
• InChIKey: RKCANXOFEMKLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-ol
• IUPAC Traditional name: 6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-ol
• Synonyms: 6-Methyl-5-phenylthieno[2,3-d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD02173455
• PubChem SID: 162097988
• PubChem CID: 706022

CALCULATED PROPERTIES

• Acid pKa: 12.004344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8771977
• LogD (pH = 7.4): 3.87719
• Log P: 3.8772006
• Molar Refractivity: 68.5019 cm^3
• Polarizability: 27.391819 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.879

Product Information

• Purity: 95+%