6H,7H-thieno[3,2-d]pyrimidine-2,4-diol

• ChemBase ID: 287913
• Molecular Formular: C6H6N2O2S
• Molecular Mass: 170.18904
• Monoisotopic Mass: 170.01499844
• SMILES: Oc1nc(O)c2SCCc2n1
• Canonical SMILES: Oc1nc(O)c2c(n1)CCS2
• InChI: InChI=1S/C6H6N2O2S/c9-5-4-3(1-2-11-4)7-6(10)8-5/h1-2H2,(H2,7,8,9,10)
• InChIKey: IJPJTZKMCHONTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6H,7H-thieno[3,2-d]pyrimidine-2,4-diol
• IUPAC Traditional name: 6H,7H-thieno[3,2-d]pyrimidine-2,4-diol
• Synonyms: 6,7-Dihydrothieno[3,2-d]pyrimidine-2,4-diol

Database IDs

• CAS Number: 913581-92-7
• PubChem SID: 180673444
• PubChem CID: 44473176

CALCULATED PROPERTIES

• Acid pKa: 12.024461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3099992
• LogD (pH = 7.4): 1.3099893
• Log P: 1.3099995
• Molar Refractivity: 42.4835 cm^3
• Polarizability: 15.773085 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%