7-bromo-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 64697
• Molecular Formular: C6H3BrN2OS
• Molecular Mass: 231.06982
• Monoisotopic Mass: 229.91494573
• SMILES: c1[nH]c(=O)c2scc(c2n1)Br
• Canonical SMILES: Brc1csc2c1nc[nH]c2=O
• InChI: InChI=1S/C6H3BrN2OS/c7-3-1-11-5-4(3)8-2-9-6(5)10/h1-2H,(H,8,9,10)
• InChIKey: SFFNZDXKMOSLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 7-bromo-3H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 7-Bromothieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 31169-25-2
• MDL Number: MFCD11518998
• PubChem SID: 162030436
• PubChem CID: 21960243

CALCULATED PROPERTIES

• Acid pKa: 9.477187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.406266
• LogD (pH = 7.4): 1.4031881
• Log P: 1.4063758
• Molar Refractivity: 47.4121 cm^3
• Polarizability: 16.810055 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%