2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}acetohydrazide

• ChemBase ID: 42552
• Molecular Formular: C12H15ClF3N5O
• Molecular Mass: 337.7286096
• Monoisotopic Mass: 337.09172247
• SMILES: c1(ncc(cc1Cl)C(F)(F)F)N1CCN(CC(=O)NN)CC1
• Canonical SMILES: NNC(=O)CN1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H15ClF3N5O/c13-9-5-8(12(14,15)16)6-18-11(9)21-3-1-20(2-4-21)7-10(22)19-17/h5-6H,1-4,7,17H2,(H,19,22)
• InChIKey: LQAVGONZGDEMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}acetohydrazide
• IUPAC Traditional name: 2-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}acetohydrazide
• Synonyms: 2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-piperazino}acetohydrazide; 2-{4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}acetohydrazide 97%; 2-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}acetohydrazide

Database IDs

• CAS Number: 338979-10-5
• MDL Number: MFCD00141696
• PubChem SID: 162047315
• PubChem CID: 2773897

CALCULATED PROPERTIES

• Acid pKa: 11.552289
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9953384
• LogD (pH = 7.4): 1.1590754
• Log P: 1.1616526
• Molar Refractivity: 77.8627 cm^3
• Polarizability: 28.28048 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%