ContaminantDB: Gallopamil hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:22:17 UTC

Update Date

2016-11-09 01:16:02 UTC

Accession Number

CHEM019657

Identification

Common Name

Gallopamil 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
(+/-)-methoxyverapamil HCL	ChEMBL
Gallopamil	MeSH
Methoxyverapamil	MeSH
Prebet	MeSH
Hydrochloride, gallopamil	MeSH
CT Arzneimittel brand OF gallopamil hydrochloride	MeSH
Elgiprona	MeSH
Betapharm brand OF gallopamil hydrochloride	MeSH
Gallobeta	MeSH
Gallopamil hydrochloride	MeSH
CT-Arzneimittel brand OF gallopamil hydrochloride	MeSH
Abbott brand OF gallopamil hydrochloride	MeSH
Procorum	MeSH
Gallopamil von CT	MeSH

Chemical Formula

C₂₈H₄₁ClN₂O₅

Average Molecular Mass

521.100 g/mol

Monoisotopic Mass

520.270 g/mol

CAS Registry Number

16662-46-7

IUPAC Name

5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)pentanenitrile hydrochloride

Traditional Name

galloβ hydrochloride

SMILES

Cl.COC1=CC(=CC(OC)=C1OC)C(CCCN(C)CCC1=CC(OC)=C(OC)C=C1)(C#N)C(C)C

InChI Identifier

InChI=1S/C28H40N2O5.ClH/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5;/h10-11,16-18,20H,9,12-15H2,1-8H3;1H

InChI Key

OKCRIUNHEQSXFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylbutylamines

Direct Parent

Phenylbutylamines

Alternative Parents

Substituents

Phenylbutylamine
Dimethoxybenzene
O-dimethoxybenzene
Phenethylamine
Phenylpropane
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aralkylamine
Tertiary amine
Tertiary aliphatic amine
Nitrile
Carbonitrile
Ether
Amine
Organic nitrogen compound
Hydrochloride
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0055 g/L	ALOGPS
logP	4.42	ALOGPS
logP	4.89	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	73.18 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	139.11 m³·mol⁻¹	ChemAxon
Polarizability	55.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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 - , positive	splash10-014i-2921100000-a5a8f3d77365b23262ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000090000-120365a53af1da0d1e62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000090000-120365a53af1da0d1e62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000090000-120365a53af1da0d1e62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-fb377b38446b8f6a3263	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000090000-fb377b38446b8f6a3263	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000090000-fb377b38446b8f6a3263	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

DBSALT002564

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

119442

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

Gallopamil hydrochloride (CHEM019657)

Structure for CHEM019657: Gallopamil hydrochloride