2-{[2-(trifluoromethyl)quinolin-4-yl]sulfanyl}acetohydrazide

• ChemBase ID: 99782
• Molecular Formular: C12H10F3N3OS
• Molecular Mass: 301.2875096
• Monoisotopic Mass: 301.04966762
• SMILES: n1c(cc(c2c1cccc2)SCC(=O)NN)C(F)(F)F
• Canonical SMILES: NNC(=O)CSc1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3OS/c13-12(14,15)10-5-9(20-6-11(19)18-16)7-3-1-2-4-8(7)17-10/h1-5H,6,16H2,(H,18,19)
• InChIKey: ZBBRUAHELAGQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(trifluoromethyl)quinolin-4-yl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[2-(trifluoromethyl)quinolin-4-yl]sulfanyl}acetohydrazide
• Synonyms: 2-[2-(Trifluoromethyl)quinol-4-ylthio]acetic hydrazide 95+%; (2-TRIFLUOROMETHYL-QUINOLIN-4-YLSULFANYL)-ACETIC ACID HYDRAZIDE

Database IDs

• CAS Number: 175203-43-7
• MDL Number: MFCD00219658
• PubChem SID: 162086030
• PubChem CID: 2777815

CALCULATED PROPERTIES

• Acid pKa: 10.704863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0835972
• LogD (pH = 7.4): 2.0858192
• Log P: 2.0860474
• Molar Refractivity: 70.8784 cm^3
• Polarizability: 27.361248 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-181°C

Safety Information

• Storage Warning: Irritant/Stench

Product Information

• Purity: 98%