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

• ChemBase ID: 73879
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: s1c2c(c(ncn2)O)c(c1c1ccccc1)C
• Canonical SMILES: Oc1ncnc2c1c(C)c(s2)c1ccccc1
• InChI: InChI=1S/C13H10N2OS/c1-8-10-12(16)14-7-15-13(10)17-11(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,16)
• InChIKey: CTVQYCYDAHDMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306934-76-9
• MDL Number: MFCD01935060
• PubChem SID: 162038798
• PubChem CID: 673139

CALCULATED PROPERTIES

• Acid pKa: 12.07948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7414649
• LogD (pH = 7.4): 3.7414584
• Log P: 3.7414672
• Molar Refractivity: 68.2709 cm^3
• Polarizability: 27.392313 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247-249°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%