hexafluoro-λ5-phosphanuide; tris(pyrrolidin-1-yl)({3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})phosphanium

• ChemBase ID: 146866
• Molecular Formular: C17H27F6N7OP2
• Molecular Mass: 521.3805212
• Monoisotopic Mass: 521.1656511
• SMILES: c1cc2c(nc1)n(nn2)O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.F[P-](F)(F)(F)(F)F
• Canonical SMILES: C1CCN(C1)[P+](N1CCCC1)(N1CCCC1)On1nnc2c1nccc2.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C17H27N7OP.F6P/c1-2-11-21(10-1)26(22-12-3-4-13-22,23-14-5-6-15-23)25-24-17-16(19-20-24)8-7-9-18-17;1-7(2,3,4,5)6/h7-9H,1-6,10-15H2;/q+1;-1
• InChIKey: CBZAHNDHLWAZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexafluoro-λ^5-phosphanuide; tris(pyrrolidin-1-yl)({3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})phosphanium
• IUPAC Traditional name: tris(pyrrolidin-1-yl)({[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})phosphanium hexafluorophosphate
• Synonyms: (3-Hydroxy-3H-1,2,3-triazolo[4,5-b]pyridinato-O)tri-1-pyrrolidinyl-phosphorus hexafluorophosphate; PyAOP; (7-Azabenzotriazol-1-yloxy)tripyrrolidinophosphonium hexafluorophosphate; ((3H-[1,2,3]Triazolo[4,5-b]pyridin-3-yl)oxy)tri(pyrrolidin-1-yl)phosphonium hexafluorophosphate(V); (7-Aza-1H-benzotriazol-1-yloxy)tri(1-pyrrolidinyl)phosphonium hexafluorophosphate; 六氟磷酸(7-氮杂苯并三唑-1-氧基)三吡咯烷磷; (7-氮杂-1H-苯并三唑-1-氧基)三(1-吡咯烷基)磷六氟磷酸盐

Database IDs

• CAS Number: 156311-83-0
• MDL Number: MFCD03703417
• PubChem SID: 162241058
• PubChem CID: 11038641

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.2389123
• LogD (pH = 7.4): -0.23891178
• Log P: -0.23891178
• Molar Refractivity: 112.5417 cm^3
• Polarizability: 40.486683 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 163-168 °C(lit.); 163-168°C

Safety Information

• RTECS: TH3890000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95+%; 96%; 99+%
• Empirical Formula (Hill Notation): C17H27F6N7OP2

DETAILS

Sigma Aldrich - 535303

Packaging
1, 5 g in poly bottle
Legal Information
Sold under agreement with PE Biosystems
ReactIR is a trademark of Mettler-Toledo, Inc.
Application
Reagent for synthesis of: Cyclic RGC pentapeptides for functionalization through click chemistry1 Fluorescent glucose bioprobes2 ReactIR™ flow cell3Reagent for: Disulfide bond engineering4 Heteroaryl ether synthesis5 Optimization of conformational constraint on non-phosphorylated cyclic peptide antagonists of the Grb2-SH2 domain6