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Triazaphosphaadamantane PTA

A tertiary amine, C6H12N3P, 157.157 g/mol. Appears in 5 documented reactions.

verified record, Organic — tertiary amine, 5 documented reactions

Identifiers

Molecular formula
C₆H₁₂N₃P
Molecular weight
157.157 g/mol
Exact mass
157.076884 g/mol
IUPAC name
1,3,5-triaza-7-phosphatricyclo[3.3.1.13,7]decane
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
Open in ReactionLensUse in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
157.15 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
157.07688439 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
0calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
9.7 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
123calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
0calculated · reference compound database
H-bond acceptors
3calculated · reference compound database
logP
0.1601calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
9.72 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
0calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
3calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
0calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
41.639 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
1calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.4637calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
10
Total atoms, hydrogen included
22
Rings
4
Aromatic rings
0
Stereocentres
4
Formal charge
0

Functional groups

  • Tertiary amine

    Nitrogen bonded to three carbons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

5 documented reactions involve Triazaphosphaadamantane PTA, each with a written procedure and a source, and all of them are suzuki–miyaura coupling. A few are shown.

Suzuki–Miyaura coupling

Suzuki–Miyaura coupling · as a catalyst

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

Suzuki–Miyaura coupling

Suzuki–Miyaura coupling · as a catalyst

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

Suzuki–Miyaura coupling

Suzuki–Miyaura coupling · as a catalyst

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

All 5 suzuki–miyaura coupling records

Other names for it

The systematic name on this record is 1,3,5-triaza-7-phosphatricyclo[3.3.1.13,7]decane.

The sources also call it 1,3,5-Triaza-7-phosphaadamantane, NSC-266642, 6W8JQP73M4, DTXSID40201812, PTA ligand, RefChem:412491, DTXCID70124303, 1,3,5-Triaza-7-phosphatricyclo[3.3.1.13,7]decane, MFCD00154905, 1,5-Triaza-9-phospha-adamantane, NSC 266642, NSC266642.

Structurally related

Nothing structurally close to Triazaphosphaadamantane PTA has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as Triazaphosphaadamantane PTA. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

1,4-Dioxane

C₄H₈O₂, 88.106 g/mol.

(4-Methoxyphenyl)boronic acid

used as a reactant

C₇H₉BO₃, 151.958 g/mol.

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

More molecules under T

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C6H12N3P in a calculation, with every element's contribution shown.

Molarity calculator

Grams of Triazaphosphaadamantane PTA for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.