ChemFOnt: Showing chemical card for Tetraisopropylpyrophosphoric acid amide (CFc000237495)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:54 UTC

Chemfont ID

CFc000237495

Molecule Identification

Common Name

Tetraisopropylpyrophosphoric acid amide

Definition

({[bis(propan-2-yl)amino](propan-2-yloxy)phosphoryl}oxy)(propan-2-yloxy)phosphinic acid belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Based on a literature review very few articles have been published on ({[bis(propan-2-yl)amino](propan-2-yloxy)phosphoryl}oxy)(propan-2-yloxy)phosphinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({[bis(propan-2-yl)amino](propan-2-yloxy)phosphoryl}oxy)(propan-2-yloxy)phosphinate	Generator
Tetraisopropylpyrophosphate amide	Generator

Chemical Formula

C₁₂H₂₉NO₆P₂

Average Molecular Weight

345.313

Monoisotopic Molecular Weight

345.147011654

IUPAC Name

({[bis(propan-2-yl)amino](propan-2-yloxy)phosphoryl}oxy)(propan-2-yloxy)phosphinic acid

Traditional Name

[diisopropylamino(isopropoxy)phosphoryl]oxy(isopropoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CC(C)OP(O)(=O)OP(=O)(OC(C)C)N(C(C)C)C(C)C

InChI Identifier

InChI=1S/C12H29NO6P2/c1-9(2)13(10(3)4)20(14,17-11(5)6)19-21(15,16)18-12(7)8/h9-12H,1-8H3,(H,15,16)

InChI Key

FEOZJNALVSCKHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Monoalkyl phosphates

Alternative Parents

Substituents

Monoalkyl phosphate
Organic phosphoric acid amide
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	13.7 g/L	ALOGPS
logP	1.7	ALOGPS
logP	2.28	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	0.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	82.49 m³·mol⁻¹	ChemAxon
Polarizability	33.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257971

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53795199

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Tetraisopropylpyrophosphoric acid amide (CFc000237495)

MOL for CFc000237495 (Tetraisopropylpyrophosphoric acid amide)

3D MOL for CFc000237495 (Tetraisopropylpyrophosphoric acid amide)

3D SDF for CFc000237495 (Tetraisopropylpyrophosphoric acid amide)

3D-SDF for CFc000237495 (Tetraisopropylpyrophosphoric acid amide)

PDB for CFc000237495 (Tetraisopropylpyrophosphoric acid amide)

3D PDB for CFc000237495 (Tetraisopropylpyrophosphoric acid amide)

SMILES for CFc000237495 (Tetraisopropylpyrophosphoric acid amide)

INCHI for CFc000237495 (Tetraisopropylpyrophosphoric acid amide)

Structure for CFc000237495 (Tetraisopropylpyrophosphoric acid amide)

3D Structure for CFc000237495 (Tetraisopropylpyrophosphoric acid amide)