2-hydrazinyl-4-(trifluoromethyl)-1,3-thiazole

• ChemBase ID: 236863
• Molecular Formular: C4H4F3N3S
• Molecular Mass: 183.1548696
• Monoisotopic Mass: 183.0078028
• SMILES: c1(nc(sc1)NN)C(F)(F)F
• Canonical SMILES: NNc1scc(n1)C(F)(F)F
• InChI: InChI=1S/C4H4F3N3S/c5-4(6,7)2-1-11-3(9-2)10-8/h1H,8H2,(H,9,10)
• InChIKey: GZQDHSNBIWPOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4-(trifluoromethyl)-1,3-thiazole
• IUPAC Traditional name: 2-hydrazinyl-4-(trifluoromethyl)-1,3-thiazole
• Synonyms: 2-hydrazinyl-4-(trifluoromethyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD08447608
• PubChem SID: 164292773
• PubChem CID: 15717194

CALCULATED PROPERTIES

• Acid pKa: 3.7479289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5329556
• LogD (pH = 7.4): 1.5404631
• Log P: 1.97163
• Molar Refractivity: 36.0481 cm^3
• Polarizability: 12.28077 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.683

Product Information

• Purity: 95%