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

• ChemBase ID: 249869
• Molecular Formular: C12H9BrN4S
• Molecular Mass: 321.19566
• Monoisotopic Mass: 319.97312931
• SMILES: c12sc(cc1ncnc2NN)c1ccc(cc1)Br
• Canonical SMILES: NNc1ncnc2c1sc(c2)c1ccc(cc1)Br
• InChI: InChI=1S/C12H9BrN4S/c13-8-3-1-7(2-4-8)10-5-9-11(18-10)12(17-14)16-6-15-9/h1-6H,14H2,(H,15,16,17)
• InChIKey: YJNXOQFXRIRQMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323296
• PubChem SID: 164305779
• PubChem CID: 4962757

CALCULATED PROPERTIES

• Log P: 3.7103949
• Molar Refractivity: 78.2537 cm^3
• Polarizability: 30.9093 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 17.184961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.663092
• LogD (pH = 7.4): 3.708853

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.513

Product Information

• Purity: 95%