2-methyl-3-(piperidin-3-yl)pyrazine; tris(trifluoroacetic acid)

• ChemBase ID: 62140
• Molecular Formular: C16H18F9N3O6
• Molecular Mass: 519.3162488
• Monoisotopic Mass: 519.10518929
• SMILES: c1(nccnc1C)C1CNCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1nccnc1C1CCCNC1
• InChI: InChI=1S/C10H15N3.3C2HF3O2/c1-8-10(13-6-5-12-8)9-3-2-4-11-7-9;3*3-2(4,5)1(6)7/h5-6,9,11H,2-4,7H2,1H3;3*(H,6,7)
• InChIKey: XPPZWTYJVFARJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(piperidin-3-yl)pyrazine; tris(trifluoroacetic acid)
• IUPAC Traditional name: 2-methyl-3-(piperidin-3-yl)pyrazine; tris(trifluoroacetic acid)
• Synonyms: 2-Methyl-3-piperidin-3-yl-pyrazine tris(trifluoroacetic acid salt)

Database IDs

• MDL Number: MFCD21605796
• PubChem SID: 162027879
• PubChem CID: 71298550

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1263077
• LogD (pH = 7.4): -2.1107416
• Log P: 0.060126647
• Molar Refractivity: 51.2048 cm^3
• Polarizability: 20.227484 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false