7-bromo-1H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 287637
• Molecular Formular: C6H3BrN2OS
• Molecular Mass: 231.06982
• Monoisotopic Mass: 229.91494573
• SMILES: Brc1csc2c1[nH]cnc2=O
• Canonical SMILES: Brc1csc2c1[nH]cnc2=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-1H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 7-bromo-1H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 7-Bromothieno[3,2-d]pyrimidin-4(1H)-one

Database IDs

• CAS Number: 31169-25-2
• MDL Number: MFCD11518998
• PubChem SID: 180673168
• PubChem CID: 21960243

CALCULATED PROPERTIES

• Acid pKa: 6.8711505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9068114
• LogD (pH = 7.4): 1.3501492
• Log P: 1.9239866
• Molar Refractivity: 46.9787 cm^3
• Polarizability: 16.98217 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%