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

• ChemBase ID: 292876
• Molecular Formular: C6H3BrN2OS
• Molecular Mass: 231.06982
• Monoisotopic Mass: 229.91494573
• SMILES: O=c1c2c(Br)csc2[nH]cn1
• Canonical SMILES: Brc1csc2c1c(=O)nc[nH]2
• InChI: InChI=1S/C6H3BrN2OS/c7-3-1-11-6-4(3)5(10)8-2-9-6/h1-2H,(H,8,9,10)
• InChIKey: FWUCJJDPOLSFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-bromo-1H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-Bromothieno[2,3-d]pyrimidin-4(1H)-one

Database IDs

• CAS Number: 1239460-83-3
• PubChem SID: 180678407
• PubChem CID: 59636689

CALCULATED PROPERTIES

• Acid pKa: 9.226889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9574658
• LogD (pH = 7.4): 1.9514432
• Log P: 1.9575431
• Molar Refractivity: 46.3545 cm^3
• Polarizability: 16.984352 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%