ChemFOnt: Showing chemical card for 3-Aminopropyl(diethoxymethyl)phosphinic acid (CFc000229385)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:03 UTC

Chemfont ID

CFc000229385

Molecule Identification

Common Name

3-Aminopropyl(diethoxymethyl)phosphinic acid

Definition

Cgp 35348 belongs to the class of organic compounds known as organophosphorus compounds. These are organic compounds containing the phosphorus atom. Cgp 35348 is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
p-(3-Aminopropyl)-p-diethoxymethylphosphinic acid	MeSH

Chemical Formula

C₈H₂₀NO₄P

Average Molecular Weight

225.2225

Monoisotopic Molecular Weight

225.112994645

IUPAC Name

(3-aminopropyl)(diethoxymethyl)phosphinic acid

Traditional Name

3-aminopropyl(diethoxymethyl)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCOC(OCC)P(O)(=O)CCCN

InChI Identifier

InChI=1S/C8H20NO4P/c1-3-12-8(13-4-2)14(10,11)7-5-6-9/h8H,3-7,9H2,1-2H3,(H,10,11)

InChI Key

QIIVUOWTHWIXFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organophosphorus compounds. These are organic compounds containing the phosphorus atom.

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Organophosphorus compounds

Alternative Parents

Substituents

Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
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	39.3 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-1.3	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	0.68	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.78 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	55.37 m³·mol⁻¹	ChemAxon
Polarizability	23.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

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

107699

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Aminopropyl(diethoxymethyl)phosphinic acid (CFc000229385)

MOL for CFc000229385 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

3D MOL for CFc000229385 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

3D SDF for CFc000229385 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

3D-SDF for CFc000229385 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

PDB for CFc000229385 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

3D PDB for CFc000229385 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

SMILES for CFc000229385 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

INCHI for CFc000229385 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

Structure for CFc000229385 (3-Aminopropyl(diethoxymethyl)phosphinic acid)

3D Structure for CFc000229385 (3-Aminopropyl(diethoxymethyl)phosphinic acid)