1-[chloro(piperidin-1-yl)methylidene]-1λ5-piperidin-1-ylium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 138129
• Molecular Formular: C11H20ClF6N2P
• Molecular Mass: 360.7070802
• Monoisotopic Mass: 360.09568228
• SMILES: C1CCN(CC1)C(=[N+]1CCCCC1)Cl.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.ClC(=[N+]1CCCCC1)N1CCCCC1
• InChI: InChI=1S/C11H20ClN2.F6P/c12-11(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-7(2,3,4,5)6/h1-10H2;/q+1;-1
• InChIKey: GBGDXHWJVCOPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[chloro(piperidin-1-yl)methylidene]-1λ^5-piperidin-1-ylium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 1-[chloro(piperidin-1-yl)methylidene]-1λ^5-piperidin-1-ylium hexafluorophosphate
• Synonyms: Chloro-dipiperidinocarbenium hexafluorophosphate; Chloro-N,N,N′,N′-bis(pentamethylene)formamidinium hexafluorophosphate; PipClU; Chlorodipiperidinocarbenium hexafluorophosphate; 氯代-N,N,N′,N′-双(五亚甲基)甲酰胺六氟磷酸盐; 氯代二哌啶碳鎓六氟磷酸盐; 氯代二哌啶碳六氟磷酸盐

Database IDs

• CAS Number: 161308-40-3
• MDL Number: MFCD00191817
• PubChem SID: 162232387
• PubChem CID: 15429165

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.0062059
• LogD (pH = 7.4): -1.0062059
• Log P: -1.0062059
• Molar Refractivity: 72.7197 cm^3
• Polarizability: 23.538424 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble0.1 g/mL, clear, colorless
• Melting Point: 120-122 °C; 120-122 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C11H20ClF6N2P

DETAILS

Sigma Aldrich - 23953

Application
New, crystalline and non-hygroscopic peptide coupling reagent.