1,3,5-triaza-7-phosphatricyclo[3.3.1.13,7]decane

• ChemBase ID: 140938
• Molecular Formular: C6H12N3P
• Molecular Mass: 157.153341
• Monoisotopic Mass: 157.07688403
• SMILES: C1N2CN3CN1CP(C2)C3
• Canonical SMILES: C1N2CN3CN1CP(C2)C3
• InChI: InChI=1S/C6H12N3P/c1-7-2-9-3-8(1)5-10(4-7)6-9/h1-6H2
• InChIKey: FXXRPTKTLVHPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triaza-7-phosphatricyclo[3.3.1.1^3,^7]decane
• IUPAC Traditional name: 1,3,5-triaza-7-phosphatricyclo[3.3.1.1^3,^7]decane
• Synonyms: PTA; 1,3,5-Triaza-7-phosphatricyclo[3.3.1.13.7]decane; 1,3,5-Triaza-7-phosphaadamantane; NSC 266642; 1,3,5-三氮杂-7-磷代金刚烷

Database IDs

• CAS Number: 53597-69-6
• MDL Number: MFCD00154905
• PubChem SID: 162235175
• PubChem CID: 143061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13614775
• LogD (pH = 7.4): 1.6585176
• Log P: 1.8104
• Molar Refractivity: 44.6679 cm^3
• Polarizability: 16.89679 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-250 °C
• Ligand For: Hydroformylations; Hydrogenations; Morita-Baylis-Hillman Reactions; Sonogashira Coupling; Suzuki-Miyaura Coupling

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H12N3P

DETAILS

Sigma Aldrich - 695467

General description
Air stable organocatalyst for Baylis-Hillman transformation1
Packaging
2 g in glass bottle
500 mg in glass bottle