4-hydrazinyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 78643
• Molecular Formular: C13H12N4S
• Molecular Mass: 256.32618
• Monoisotopic Mass: 256.0782674
• SMILES: s1c2c(c(ncn2)NN)c(c1)c1ccc(cc1)C
• Canonical SMILES: NNc1ncnc2c1c(cs2)c1ccc(cc1)C
• InChI: InChI=1S/C13H12N4S/c1-8-2-4-9(5-3-8)10-6-18-13-11(10)12(17-14)15-7-16-13/h2-7H,14H2,1H3,(H,15,16,17)
• InChIKey: AYKDFJSSVGWNPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-hydrazinyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
• Synonyms: 4-hydrazino-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD01935058
• PubChem SID: 162043406
• PubChem CID: 735742

CALCULATED PROPERTIES

• Acid pKa: 18.285421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4177625
• LogD (pH = 7.4): 3.439571
• Log P: 3.4399693
• Molar Refractivity: 76.2126 cm^3
• Polarizability: 29.349735 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.728

Product Information

• Purity: 95%