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

• ChemBase ID: 52758
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c1(nc(c2c(n1)cc(s2)c1ccccc1)O)C
• Canonical SMILES: Cc1nc2cc(sc2c(n1)O)c1ccccc1
• InChI: InChI=1S/C13H10N2OS/c1-8-14-10-7-11(9-5-3-2-4-6-9)17-12(10)13(16)15-8/h2-7H,1H3,(H,14,15,16)
• InChIKey: MFQLJKGRFRWGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 156424-47-4
• MDL Number: MFCD17011883
• PubChem SID: 162057521
• PubChem CID: 9991970

CALCULATED PROPERTIES

• Acid pKa: 12.536872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7071428
• LogD (pH = 7.4): 3.7071424
• Log P: 3.7071455
• Molar Refractivity: 67.5295 cm^3
• Polarizability: 28.081955 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%