ChemFOnt: Showing chemical card for 1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid (CFc000226186)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:13 UTC

Chemfont ID

CFc000226186

Molecule Identification

Common Name

1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid

Definition

1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review very few articles have been published on 1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3,4-Tetrahydroisoquinoline-1-carboxylate	Generator
1,2,3,4-Tetrahydroisoquinoline carboxylic acid	HMDB
L-Tetrahydro-3-isoquinoline carboxylic acid	HMDB
Tetrahydroisoquinoline carboxylic acid	HMDB
Tetrahydroisoquinoline-3-carboxylate	HMDB

Chemical Formula

C₁₀H₁₁NO₂

Average Molecular Weight

177.203

Monoisotopic Molecular Weight

177.078978598

IUPAC Name

1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

Traditional Name

1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1NCCC2=CC=CC=C12

InChI Identifier

InChI=1S/C10H11NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-4,9,11H,5-6H2,(H,12,13)

InChI Key

OXFGRWIKQDSSLY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Alpha-amino acid
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
Aralkylamine
Benzenoid
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Azacycle
Secondary amine
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.53 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.45 m³·mol⁻¹	ChemAxon
Polarizability	18.19 Å³	ChemAxon
Number of Rings	2	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

HMDB0246650

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

164312

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

189112

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid (CFc000226186)

MOL for CFc000226186 (1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid)

3D MOL for CFc000226186 (1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid)

3D SDF for CFc000226186 (1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid)

3D-SDF for CFc000226186 (1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid)

PDB for CFc000226186 (1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid)

3D PDB for CFc000226186 (1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid)

SMILES for CFc000226186 (1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid)

INCHI for CFc000226186 (1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid)

Structure for CFc000226186 (1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid)

3D Structure for CFc000226186 (1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid)