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

• ChemBase ID: 233365
• Molecular Formular: C13H12N4S
• Molecular Mass: 256.32618
• Monoisotopic Mass: 256.0782674
• SMILES: c12c(cc(s1)c1ccccc1)c(nc(n2)C)NN
• Canonical SMILES: NNc1nc(C)nc2c1cc(s2)c1ccccc1
• InChI: InChI=1S/C13H12N4S/c1-8-15-12(17-14)10-7-11(18-13(10)16-8)9-5-3-2-4-6-9/h2-7H,14H2,1H3,(H,15,16,17)
• InChIKey: ZDAJGUKMOJNSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02329483
• PubChem SID: 164289275
• PubChem CID: 704021

CALCULATED PROPERTIES

• Acid pKa: 18.89044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1671095
• LogD (pH = 7.4): 3.290286
• Log P: 3.292103
• Molar Refractivity: 75.5799 cm^3
• Polarizability: 29.353807 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 3.938

Product Information

• Purity: 95%