ContaminantDB: Nicardipine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:03:40 UTC

Update Date

2016-11-09 01:15:59 UTC

Accession Number

CHEM019376

Identification

Common Name

Nicardipine 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
Cardene	Kegg
3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid hydrochloride	Generator
Antagonil	MeSH
Dagan	MeSH
ESP pharma brand OF nicardipine hydrochloride	MeSH
Lecibral	MeSH
Nicardipine la	MeSH
Nicardipine seid brand	MeSH
nicardipino Seid	MeSH
Seid brand OF nicardipine	MeSH
Syntex brand OF nicardipine hydrochloride	MeSH
Yamanouchi brand 1 OF nicardipine hydrochloride	MeSH
Cardene i.v.	MeSH
Flusemide	MeSH
Lincil	MeSH
Perdipine	MeSH
Ratiopharm brand OF nicardipine hydrochloride	MeSH
Roche brand OF nicardipine hydrochloride	MeSH
Solvay brand OF nicardipine hydrochloride	MeSH
UCB brand OF nicardipine hydrochloride	MeSH
Vasonase	MeSH
Cardene SR	MeSH
Hydrochloride, nicardipine	MeSH
LA, nicardipine	MeSH
Lucenfal	MeSH
Tedec meiji brand OF nicardipine hydrochloride	MeSH
Yamanouchi brand 2 OF nicardipine hydrochloride	MeSH
Yamanouchi brand 3 OF nicardipine hydrochloride	MeSH
Almirall brand OF nicardipine hydrochloride	MeSH
Farma lepori brand OF nicardipine hydrochloride	MeSH
Loxen	MeSH
Nicardipine	MeSH
nicardipino Ratiopharm	MeSH
Novartis brand OF nicardipine hydrochloride	MeSH
Ridene	MeSH

Chemical Formula

C₂₆H₃₀ClN₃O₆

Average Molecular Mass

515.986 g/mol

Monoisotopic Mass

515.182 g/mol

CAS Registry Number

54527-84-3

IUPAC Name

3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

Traditional Name

nicardipine hydrochloride

SMILES

Cl.COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)N(=O)=O)C(=O)OCCN(C)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H

InChI Key

AIKVCUNQWYTVTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4,5-disubstituted 2-deoxystreptamines. These are 2-deoxystreptamine aminoglycosides that are glycosidically linked to a pyranose of furanose unit at the C4- and C5-positions.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

4,5-disubstituted 2-deoxystreptamines

Alternative Parents

Substituents

4,5-disubstituted 2-deoxystreptamine
Disaccharide
Glycosyl compound
O-glycosyl compound
Aminocyclitol or derivatives
Cyclohexanol
Cyclohexylamine
Sulfuric acid
Cyclitol or derivatives
Oxane
Cyclic alcohol
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
1,2-aminoalcohol
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Organonitrogen compound
Primary amine
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

aminoglycoside sulfate salt (CHEBI:53637 )

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	0.0025 g/L	ALOGPS
logP	4.34	ALOGPS
logP	3.56	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	8.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	113.69 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	134.8 m³·mol⁻¹	ChemAxon
Polarizability	50.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000090000-d5dbf50a16f433941290	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000090000-d5dbf50a16f433941290	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000090000-d5dbf50a16f433941290	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-de4d5f16b248c9c8d674	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000090000-de4d5f16b248c9c8d674	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0000090000-de4d5f16b248c9c8d674	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

DBSALT000499

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

41114

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

Nicardipine hydrochloride (CHEM019376)

Structure for CHEM019376: Nicardipine hydrochloride