ContaminantDB: Articaine hydrochloride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:09:34 UTC

Update Date

2016-11-09 01:15:46 UTC

Accession Number

CHEM018326

Identification

Common Name

Articaine hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ultracaine	MeSH
Articaine	MeSH
Carticain	MeSH
Carticaine hydrochloride	MeSH
Hoe 045	MeSH
Hoe-045	MeSH
Carticaine	MeSH
Hydrochloride, carticaine	MeSH
Articain	MeSH
HOE-04540045articaine HCL	ChEMBL
Septanest	ChEMBL
Septocaine	ChEMBL
Methyl 4-methyl-3-[2-(propylamino)propanoylamino]thiophene-2-carboxylic acid;hydrochloride	Generator
Hoechst brand OF carticaine hydrochloride	MeSH
N-[2-(Methoxycarbonyl)-4-methylthiophen-3-yl]-2-(propylamino)propanimidate hydrochloride	Generator

Chemical Formula

C₁₃H₂₁ClN₂O₃S

Average Molecular Mass

320.830 g/mol

Monoisotopic Mass

320.096 g/mol

CAS Registry Number

23964-57-0

IUPAC Name

N-[2-(methoxycarbonyl)-4-methylthiophen-3-yl]-2-(propylamino)propanimidic acid hydrochloride

Traditional Name

carticaine hydrochloride

SMILES

Cl.CCCNC(C)C(O)=NC1=C(SC=C1C)C(=O)OC

InChI Identifier

InChI=1S/C13H20N2O3S.ClH/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4;/h7,9,14H,5-6H2,1-4H3,(H,15,16);1H

InChI Key

GDWDBGSWGNEMGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Alanine or derivatives
Thiophene carboxylic acid or derivatives
N-arylamide
Thiophene
Methyl ester
Vinylogous amide
Heteroaromatic compound
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Organoheterocyclic compound
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Amine
Hydrochloride
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.037 g/L	ALOGPS
logP	1.9	ALOGPS
logP	0.86	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	77.53 m³·mol⁻¹	ChemAxon
Polarizability	30.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-000i-0190000000-c5cf4b97bfa7d662bad1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-000i-0190000000-c5cf4b97bfa7d662bad1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-b9c3bf237f0fd95ce24d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0009000000-b9c3bf237f0fd95ce24d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0009000000-b9c3bf237f0fd95ce24d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-579820ae5f179572f64a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0009000000-579820ae5f179572f64a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0009000000-579820ae5f179572f64a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT001089

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

32169

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Articaine hydrochloride (CHEM018326)

Structure for CHEM018326: Articaine hydrochloride