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

• ChemBase ID: 287862
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: Oc1c2ccsc2nc(C)n1
• Canonical SMILES: Cc1nc(O)c2c(n1)scc2
• InChI: InChI=1S/C7H6N2OS/c1-4-8-6(10)5-2-3-11-7(5)9-4/h2-3H,1H3,(H,8,9,10)
• InChIKey: YAGLWUMMXGHFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21582-51-4
• MDL Number: MFCD11215300
• PubChem SID: 180673393
• PubChem CID: 1537065

CALCULATED PROPERTIES

• Acid pKa: 12.4369755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.114831
• LogD (pH = 7.4): 2.1148443
• Log P: 2.1148484
• Molar Refractivity: 42.9338 cm^3
• Polarizability: 16.455776 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%