2-oxo-N,N,N-tris(pyrrolidin-1-yl)butanecarbonimidoyl cyanide; hexafluoro-λ5-phosphanuide

• ChemBase ID: 143436
• Molecular Formular: C17H29F6N5O2P2
• Molecular Mass: 511.3824012
• Monoisotopic Mass: 511.17006777
• SMILES: CCC(=O)/C(=N/O[P+](N1CCCC1)(N1CCCC1)N1CCCC1)/C#N.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CCC(=O)/C(=N/O[P+](N1CCCC1)(N1CCCC1)N1CCCC1)/C#N
• InChI: InChI=1S/C17H29N5O2P.F6P/c1-2-17(23)16(15-18)19-24-25(20-9-3-4-10-20,21-11-5-6-12-21)22-13-7-8-14-22;1-7(2,3,4,5)6/h2-14H2,1H3;/q+1;-1
• InChIKey: GUJSJNVBMZORSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N,N,N-tris(pyrrolidin-1-yl)butanecarbonimidoyl cyanide; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 2-oxo-N,N,N-tris(pyrrolidin-1-yl)butanecarbonimidoyl cyanide hexafluorophosphate
• Synonyms: [Ethyl cyano(hydroxyimino)acetato-O2]tri-1-pyrrolidinylphosphonium hexafluorophosphate; PyOxim

Database IDs

• CAS Number: 153433-21-7
• MDL Number: MFCD18643381
• PubChem SID: 162237655
• PubChem CID: 71310955

CALCULATED PROPERTIES

• Acid pKa: 16.954115
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.2720462
• LogD (pH = 7.4): 1.2720462
• Log P: 1.2720462
• Molar Refractivity: 99.3676 cm^3
• Polarizability: 38.873096 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Risk Statements: 44
• Safety Statements: 15-24/25
• Supplemental Hazard Statements: Risk of explosion if heated under confinement.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.5% (HPLC); 98%
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C17H29F6N5O3P2

DETAILS

Sigma Aldrich - 728462

Packaging
5, 25, 100 g in poly bottle