thieno[2,3-d]pyrimidin-4-ylhydrazine

• ChemBase ID: 81719
• Molecular Formular: C6H6N4S
• Molecular Mass: 166.20364
• Monoisotopic Mass: 166.03131721
• SMILES: n1cnc(c2c1scc2)NN
• Canonical SMILES: NNc1ncnc2c1ccs2
• InChI: InChI=1S/C6H6N4S/c7-10-5-4-1-2-11-6(4)9-3-8-5/h1-3H,7H2,(H,8,9,10)
• InChIKey: PKZQIIZQFUXJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[2,3-d]pyrimidin-4-ylhydrazine
• IUPAC Traditional name: thieno[2,3-d]pyrimidin-4-ylhydrazine
• Synonyms: 4-hydrazinothieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 14080-58-1
• MDL Number: MFCD00728978
• PubChem SID: 162068838
• PubChem CID: 736619

CALCULATED PROPERTIES

• Acid pKa: 18.706774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2528327
• LogD (pH = 7.4): 1.2789278
• Log P: 1.2793225
• Molar Refractivity: 46.0352 cm^3
• Polarizability: 16.63328 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C; 222-225°C
• Hydrophobicity(logP): 1.341

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; TECH