5-(4-chlorophenyl)-4-hydrazinylthieno[2,3-d]pyrimidine

• ChemBase ID: 235929
• Molecular Formular: C12H9ClN4S
• Molecular Mass: 276.74466
• Monoisotopic Mass: 276.02364499
• SMILES: c12c(csc1ncnc2NN)c1ccc(cc1)Cl
• Canonical SMILES: NNc1ncnc2c1c(cs2)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H9ClN4S/c13-8-3-1-7(2-4-8)9-5-18-12-10(9)11(17-14)15-6-16-12/h1-6H,14H2,(H,15,16,17)
• InChIKey: HICQHNLZSBLKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-4-hydrazinylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 5-(4-chlorophenyl)-4-hydrazinylthieno[2,3-d]pyrimidine
• Synonyms: 5-(4-chlorophenyl)-4-hydrazinothieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD01134716
• PubChem SID: 164291839
• PubChem CID: 853203

CALCULATED PROPERTIES

• Acid pKa: 18.285284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5084589
• LogD (pH = 7.4): 3.530195
• Log P: 3.5305924
• Molar Refractivity: 75.9762 cm^3
• Polarizability: 29.425154 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.943

Product Information

• Purity: 95%