1-(pyridin-2-ylmethyl)piperazine; trifluoroacetic acid

• ChemBase ID: 12783
• Molecular Formular: C12H16F3N3O2
• Molecular Mass: 291.2695496
• Monoisotopic Mass: 291.11946143
• SMILES: c1cnc(cc1)CN1CCNCC1.O=C(C(F)(F)F)O
• Canonical SMILES: N1CCN(CC1)Cc1ccccn1.OC(=O)C(F)(F)F
• InChI: InChI=1S/C10H15N3.C2HF3O2/c1-2-4-12-10(3-1)9-13-7-5-11-6-8-13;3-2(4,5)1(6)7/h1-4,11H,5-9H2;(H,6,7)
• InChIKey: WHWZMZPDKCRSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)piperazine; trifluoroacetic acid
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)piperazine; trifluoroacetic acid
• Synonyms: 1-(pyridin-2-ylmethyl)piperazine; trifluoroacetic acid; 1-Pyridin-2-ylmethyl-piperazine trifluoroacetate

Database IDs

• CAS Number: 298705-64-3
• MDL Number: MFCD02104208
• PubChem SID: 160976090
• PubChem CID: 44784573

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8980794
• LogD (pH = 7.4): -1.5655719
• Log P: 0.24251369
• Molar Refractivity: 52.677 cm^3
• Polarizability: 20.972244 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.378

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%