ChemFOnt: Showing chemical card for 5-[(2R)-2-Aminopropyl]-2-hydroxybenzoic acid (CFc000237349)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:38 UTC

Chemfont ID

CFc000237349

Molecule Identification

Common Name

5-[(2R)-2-Aminopropyl]-2-hydroxybenzoic acid

Definition

5-(2-aminopropyl)-2-hydroxybenzoic acid belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on 5-(2-aminopropyl)-2-hydroxybenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-(2-Aminopropyl)-2-hydroxybenzoate	Generator
5-[(2R)-2-Aminopropyl]-2-hydroxybenzoate	Generator

Chemical Formula

C₁₀H₁₃NO₃

Average Molecular Weight

195.218

Monoisotopic Molecular Weight

195.089543283

IUPAC Name

5-(2-aminopropyl)-2-hydroxybenzoic acid

Traditional Name

5-(2-aminopropyl)-2-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

CC(N)CC1=CC(C(O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C10H13NO3/c1-6(11)4-7-2-3-9(12)8(5-7)10(13)14/h2-3,5-6,12H,4,11H2,1H3,(H,13,14)

InChI Key

ZAFMVDQSGFPTDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
Benzoic acid or derivatives
Benzoic acid
Phenylpropane
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Vinylogous acid
Amino acid or derivatives
Amino acid
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organic oxygen compound
Amine
Primary amine
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.87 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-0.45	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
pKa (Strongest Basic)	10.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.94 m³·mol⁻¹	ChemAxon
Polarizability	20.24 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

HMDB0257825

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11491858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19425051

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-[(2R)-2-Aminopropyl]-2-hydroxybenzoic acid (CFc000237349)

MOL for CFc000237349 (5-[(2R)-2-Aminopropyl]-2-hydroxybenzoic acid)

3D MOL for CFc000237349 (5-[(2R)-2-Aminopropyl]-2-hydroxybenzoic acid)

3D SDF for CFc000237349 (5-[(2R)-2-Aminopropyl]-2-hydroxybenzoic acid)

3D-SDF for CFc000237349 (5-[(2R)-2-Aminopropyl]-2-hydroxybenzoic acid)

PDB for CFc000237349 (5-[(2R)-2-Aminopropyl]-2-hydroxybenzoic acid)

3D PDB for CFc000237349 (5-[(2R)-2-Aminopropyl]-2-hydroxybenzoic acid)

SMILES for CFc000237349 (5-[(2R)-2-Aminopropyl]-2-hydroxybenzoic acid)

INCHI for CFc000237349 (5-[(2R)-2-Aminopropyl]-2-hydroxybenzoic acid)

Structure for CFc000237349 (5-[(2R)-2-Aminopropyl]-2-hydroxybenzoic acid)

3D Structure for CFc000237349 (5-[(2R)-2-Aminopropyl]-2-hydroxybenzoic acid)