ContaminantDB: 1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:56:41 UTC

Update Date

2016-11-09 01:14:35 UTC

Accession Number

CHEM012486

Identification

Common Name

1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride

Class

Small Molecule

Description

The hydrochloride salt of dobutamine. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used to increase the contractility of the heart in the management of acute heart failure.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-4-(2-((3-(p-Hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol hydrochloride	ChEBI
4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol hydrochloride	ChEBI
DL-Dobutamine hydrochloride	ChEBI
Dobutamine HCL	ChEBI
Dobutrex	Kegg
Dobutamin fresenius	MeSH
Dobutamine hydrobromide	MeSH
Dobutamine tartrate	MeSH
Dobutamine tartrate (1:1), (R-(r,r))-isomer	MeSH
Dobutamine tartrate (1:1), (S-(r,r))-isomer	MeSH
Dobutamine, (-)-isomer	MeSH
Juste brand OF dobutamine hydrochloride	MeSH
Lactobionate, dobutamine	MeSH
Pisa brand OF dobutamine hydrochloride	MeSH
Boehringer ingelheim brand OF dobutamine hydrochloride	MeSH
Dobutamina inibsa	MeSH
Dobutamina rovi	MeSH
Dobutamine (+)-isomer	MeSH
Dobutamine lactobionate	MeSH
Hexal brand OF dobutamine hydrochloride	MeSH
Hydrobromide, dobutamine	MeSH
Lilly 81929	MeSH
Oxiken	MeSH
Posiject	MeSH
Tartrate, dobutamine	MeSH
Dobucor	MeSH
Dobuject	MeSH
Dobutamin hexal	MeSH
Dobutamin ratiopharm	MeSH
Dobutamin-ratiopharm	MeSH
Dobutamine	MeSH
Fresenius brand OF dobutamine hydrochloride	MeSH
Hydrochloride, dobutamine	MeSH
Inibsa brand OF dobutamine hydrochloride	MeSH
Rovi brand OF dobutamine hydrochloride	MeSH
Dobutamin solvay	MeSH
Dobutamine phosphate (1:1) salt, (-)-isomer	MeSH
Dobutamine, phosphate (1:1) salt (+)-isomer	MeSH
Eli lilly brand OF dobutamine hydrochloride	MeSH
Irisfarma brand OF dobutamine hydrochloride	MeSH
Kendrick brand OF dobutamine hydrochloride	MeSH
Lilly brand OF dobutamine hydrochloride	MeSH
Solvay brand OF dobutamine hydrochloride	MeSH
Ratiopharm brand OF dobutamine hydrochloride	MeSH

Chemical Formula

C₁₈H₂₄ClNO₃

Average Molecular Mass

337.841 g/mol

Monoisotopic Mass

337.144 g/mol

CAS Registry Number

49745-95-1

IUPAC Name

4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol hydrochloride

Traditional Name

dobutamine hydrochloride

SMILES

Cl.CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H

InChI Key

BQKADKWNRWCIJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as catecholamines and derivatives. Catecholamines and derivatives are compounds containing 4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Catecholamines and derivatives

Alternative Parents

Substituents

Catecholamine
Phenethylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Secondary aliphatic amine
Secondary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Hydrochloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydrochloride (CHEBI:4671 )

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	0.014 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.62	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.14	ChemAxon
pKa (Strongest Basic)	9.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.39 m³·mol⁻¹	ChemAxon
Polarizability	33.82 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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0a4r-3900000000-b1eb00e9147660b7721e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4r-3900000000-b1eb00e9147660b7721e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0009000000-65df6315de98fb9f0491	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0009000000-65df6315de98fb9f0491	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0009000000-65df6315de98fb9f0491	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-0d2fc2caac137da369f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-0d2fc2caac137da369f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0009000000-0d2fc2caac137da369f2	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

DBSALT000711

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

Dobutamine

Chemspider ID

Not Available

ChEBI ID

4671

PubChem Compound ID

65324

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

1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride (CHEM012486)

Structure for CHEM012486: 1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride