4-hydrazinyl-5-phenylthieno[2,3-d]pyrimidine

• ChemBase ID: 78639
• Molecular Formular: C12H10N4S
• Molecular Mass: 242.2996
• Monoisotopic Mass: 242.06261734
• SMILES: s1c2c(c(ncn2)NN)c(c1)c1ccccc1
• Canonical SMILES: NNc1ncnc2c1c(cs2)c1ccccc1
• InChI: InChI=1S/C12H10N4S/c13-16-11-10-9(8-4-2-1-3-5-8)6-17-12(10)15-7-14-11/h1-7H,13H2,(H,14,15,16)
• InChIKey: HKYLLTSMUHTLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-5-phenylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-hydrazinyl-5-phenylthieno[2,3-d]pyrimidine
• Synonyms: 4-hydrazinyl-5-phenylthieno[2,3-d]pyrimidine; 4-hydrazino-5-phenylthieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 113246-86-9
• MDL Number: MFCD01763504
• PubChem SID: 162043402
• PubChem CID: 735740

CALCULATED PROPERTIES

• Acid pKa: 18.285292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9044154
• LogD (pH = 7.4): 2.9261503
• Log P: 2.9265478
• Molar Refractivity: 71.1714 cm^3
• Polarizability: 27.585197 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%