ChemFOnt: Showing chemical card for (1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid (CFc000223095)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:27 UTC

Chemfont ID

CFc000223095

Molecule Identification

Common Name

(1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid

Definition

(1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.). Based on a literature review very few articles have been published on (1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinate	Generator

Chemical Formula

C₆H₁₂NO₂P

Average Molecular Weight

161.141

Monoisotopic Molecular Weight

161.060565628

IUPAC Name

P-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-phosphinate

Traditional Name

P-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-phosphinate

CAS Registry Number

Not Available

SMILES

CP([O-])(=O)C1=CC[NH2+]CC1

InChI Identifier

InChI=1S/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)

InChI Key

MFUKVPOVVKKLRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Hydropyridines

Alternative Parents

Substituents

Hydropyridine
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organophosphorus compound
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	11 g/L	ALOGPS
logP	-1	ALOGPS
logP	-2.5	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	9.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.74 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.68 m³·mol⁻¹	ChemAxon
Polarizability	15.44 Å³	ChemAxon
Number of Rings	1	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

5319

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5520

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid (CFc000223095)

MOL for CFc000223095 ((1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid)

3D MOL for CFc000223095 ((1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid)

3D SDF for CFc000223095 ((1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid)

3D-SDF for CFc000223095 ((1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid)

PDB for CFc000223095 ((1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid)

3D PDB for CFc000223095 ((1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid)

SMILES for CFc000223095 ((1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid)

INCHI for CFc000223095 ((1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid)

Structure for CFc000223095 ((1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid)

3D Structure for CFc000223095 ((1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid)