1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine

• ChemBase ID: 39984
• Molecular Formular: C14H13Cl2F3N4S
• Molecular Mass: 397.2460296
• Monoisotopic Mass: 396.01900746
• SMILES: c1(nc(cs1)CCl)N1CCN(c2ncc(cc2Cl)C(F)(F)F)CC1
• Canonical SMILES: ClCc1csc(n1)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H13Cl2F3N4S/c15-6-10-8-24-13(21-10)23-3-1-22(2-4-23)12-11(16)5-9(7-20-12)14(17,18)19/h5,7-8H,1-4,6H2
• InChIKey: GKWGVZNBWRMUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[4-(chloromethyl)-1,3-thiazol-2-yl]piperazine
• Synonyms: 1-[4-(Chloromethyl)-1,3-thiazol-2-yl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine; 1-[4-(Chloromethyl)-1,3-thiazol-2-yl]-4-[3-chloro-5-(trifluoromethyl)pyrid-2-yl]piperazine

Database IDs

• MDL Number: MFCD00172020
• PubChem SID: 161003291
• PubChem CID: 2773803

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.685225
• LogD (pH = 7.4): 4.6899047
• Log P: 4.6899643
• Molar Refractivity: 89.9967 cm^3
• Polarizability: 32.68379 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C

Safety Information

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

Product Information

• Purity: >95%