6-(4-bromophenyl)thieno[3,2-d]pyrimidine-4-thiol

• ChemBase ID: 249771
• Molecular Formular: C12H7BrN2S2
• Molecular Mass: 323.23138
• Monoisotopic Mass: 321.92340223
• SMILES: s1c2c(cc1c1ccc(cc1)Br)ncnc2S
• Canonical SMILES: Brc1ccc(cc1)c1cc2c(s1)c(S)ncn2
• InChI: InChI=1S/C12H7BrN2S2/c13-8-3-1-7(2-4-8)10-5-9-11(17-10)12(16)15-6-14-9/h1-6H,(H,14,15,16)
• InChIKey: ZKENECVKDONKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-bromophenyl)thieno[3,2-d]pyrimidine-4-thiol
• IUPAC Traditional name: 6-(4-bromophenyl)thieno[3,2-d]pyrimidine-4-thiol
• Synonyms: 6-(4-bromophenyl)thieno[3,2-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD07323192
• PubChem SID: 164305681
• PubChem CID: 4962668

CALCULATED PROPERTIES

• Acid pKa: 7.3452444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4060326
• LogD (pH = 7.4): 4.1007705
• Log P: 4.411959
• Molar Refractivity: 76.5568 cm^3
• Polarizability: 31.399988 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 5.068

Product Information

• Purity: 95%