4-hydrazinyl-6-phenylthieno[2,3-d]pyrimidine

• ChemBase ID: 233364
• Molecular Formular: C12H10N4S
• Molecular Mass: 242.2996
• Monoisotopic Mass: 242.06261734
• SMILES: c12c(sc(c1)c1ccccc1)ncnc2NN
• Canonical SMILES: NNc1ncnc2c1cc(s2)c1ccccc1
• InChI: InChI=1S/C12H10N4S/c13-16-11-9-6-10(8-4-2-1-3-5-8)17-12(9)15-7-14-11/h1-7H,13H2,(H,14,15,16)
• InChIKey: UAOUEAFHRAFLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-6-phenylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-hydrazinyl-6-phenylthieno[2,3-d]pyrimidine
• Synonyms: 4-hydrazino-6-phenylthieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 35970-80-0
• MDL Number: MFCD02966923
• PubChem SID: 164289274
• PubChem CID: 708739

CALCULATED PROPERTIES

• Acid pKa: 18.593351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.902771
• LogD (pH = 7.4): 2.9229271
• Log P: 2.923254
• Molar Refractivity: 70.9555 cm^3
• Polarizability: 27.58902 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 3.439

Product Information

• Purity: 95%