5-(4-bromophenyl)-4-chlorothieno[2,3-d]pyrimidine

• ChemBase ID: 243738
• Molecular Formular: C12H6BrClN2S
• Molecular Mass: 325.61144
• Monoisotopic Mass: 323.91235888
• SMILES: c12c(csc1ncnc2Cl)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1csc2c1c(Cl)ncn2
• InChI: InChI=1S/C12H6BrClN2S/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(14)15-6-16-12/h1-6H
• InChIKey: TYMAQOZPKMPEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-4-chlorothieno[2,3-d]pyrimidine
• IUPAC Traditional name: 5-(4-bromophenyl)-4-chlorothieno[2,3-d]pyrimidine
• Synonyms: 5-(4-bromophenyl)-4-chlorothieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD01946058
• PubChem SID: 164299648
• PubChem CID: 938877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5334206
• LogD (pH = 7.4): 4.533422
• Log P: 4.533422
• Molar Refractivity: 74.6401 cm^3
• Polarizability: 29.685268 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.369

Product Information

• Purity: 95%