ContaminantDB: Arotinolol hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:59:57 UTC

Update Date

2016-11-09 01:15:58 UTC

Accession Number

CHEM019300

Identification

Common Name

Arotinolol hydrochloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Almarl	Kegg
5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulphanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide hydrochloride	Generator
Arotinolol	MeSH
2-(3'-Tert-butylamino-2'-hydroxypropylthio)-4-(5'-carbamoyl-2'-thienyl)thiazole hydrochloride	MeSH
Arotinolol, (+-)-isomer	MeSH

Chemical Formula

C₁₅H₂₂ClN₃O₂S₃

Average Molecular Mass

407.990 g/mol

Monoisotopic Mass

407.056 g/mol

CAS Registry Number

68377-91-3

IUPAC Name

5-(2-{[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl}-1,3-thiazol-4-yl)thiophene-2-carboxamide hydrochloride

Traditional Name

arotinolol hydrochloride

SMILES

Cl.CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O

InChI Identifier

InChI=1S/C15H21N3O2S3.ClH/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20;/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20);1H

InChI Key

XXDAXBZYUXLDRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiophene carboxamides. Thiophene carboxamides are compounds containing a thiophene ring which bears a carboxamide.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiophenes

Sub Class

Thiophene carboxylic acids and derivatives

Direct Parent

Thiophene carboxamides

Alternative Parents

Substituents

2-heteroaryl carboxamide
Aryl thioether
Thiophene carboxamide
2,4-disubstituted 1,3-thiazole
2,5-disubstituted thiophene
Alkylarylthioether
Azole
Thiazole
Heteroaromatic compound
Amino acid or derivatives
1,2-aminoalcohol
Carboxamide group
Secondary alcohol
Primary carboxylic acid amide
Azacycle
Sulfenyl compound
Thioether
Carboxylic acid derivative
Secondary amine
Secondary aliphatic amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Amine
Hydrochloride
Alcohol
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	0.022 g/L	ALOGPS
logP	2.38	ALOGPS
logP	2.54	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	9.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.24 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.71 m³·mol⁻¹	ChemAxon
Polarizability	40.16 Å³	ChemAxon
Number of Rings	2	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000900000-ffe3f0bb4d362e8a41ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000900000-ffe3f0bb4d362e8a41ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000900000-ffe3f0bb4d362e8a41ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-8b3cf2ce6eba308064d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000900000-8b3cf2ce6eba308064d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000900000-8b3cf2ce6eba308064d7	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

Not Available

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

Not Available

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

Arotinolol hydrochloride (CHEM019300)

Structure for CHEM019300: Arotinolol hydrochloride