ContaminantDB: Ranolazine

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:03:30 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018195

Identification

Common Name

Ranolazine

Class

Small Molecule

Description

An aromatic amide obtained by formal condensation of the carboxy group of 2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetic acid with the amino group of 2,6-dimethylaniline.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ranexa	Kegg
(-)-Ranolazine	HMDB
Ranolazine 2HCL	HMDB
HCL, Ranolazine	MeSH, HMDB
Hydrochloride, ranolazine	MeSH, HMDB
Ranolazine hydrochloride	MeSH, HMDB
Renolazine	MeSH, HMDB
Dihydrochloride, ranolazine	MeSH, HMDB
Ranolazine dihydrochloride	MeSH, HMDB
Ranolazine HCL	MeSH, HMDB
N-(2,6-Dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-1-piperazineacetamide	MeSH, HMDB
Ranolazine	MeSH

Chemical Formula

C₂₄H₃₃N₃O₄

Average Molecular Mass

427.537 g/mol

Monoisotopic Mass

427.247 g/mol

CAS Registry Number

95635-55-5

IUPAC Name

N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide

Traditional Name

ranolazine

SMILES

COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1

InChI Identifier

InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)

InChI Key

XKLMZUWKNUAPSZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
M-xylene
Xylene
Methoxybenzene
Alkyl aryl ether
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
1,2-aminoalcohol
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Carboximidic acid
Carboximidic acid derivative
Azacycle
Ether
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:87690 )
secondary alcohol (CHEBI:87690 )
aromatic amide (CHEBI:87690 )
N-alkylpiperazine (CHEBI:87690 )
monomethoxybenzene (CHEBI:87690 )

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	0.11 g/L	ALOGPS
logP	2.08	ALOGPS
logP	2.83	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	7.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.27 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	123.46 m³·mol⁻¹	ChemAxon
Polarizability	47.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0960000000-fec44fb0c944059ff910	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3955300000-205c596ad90919eac144	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0udi-0010900000-41c6c10d624710416f8e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udi-0010900000-41c6c10d624710416f8e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-1321900000-58e490b47155b2267ecc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-1320900000-9a6cdfcd606e98d38452	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-0320900000-ab04122e7d0d6e7c3690	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-5951300000-885e790d3cd4d8746c02	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0190000000-6319b1c775f27bd8c8ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-1240900000-d3069ce6b5d688a4783b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0590200000-2f0530ce2db07c01dbb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0200-1950000000-1147b10f00f99b50c828	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-1900000000-74fa7798b15582c216e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-0710900000-09291e56b9aef129f871	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-1900000000-9ca0fb6599e918e85e84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-3900000000-b5af33130090f877b66a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-0884900000-f03ddc85c7181df22475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-0952100000-7af7dd6f35711dc59695	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059g-1941200000-b2780a3ccbe1bf73d1a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0005900000-1f0abdb439637a86f826	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-0539100000-5f686a8e215943300bbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06xy-2920100000-25b7bdd69da447f08293	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

DB00243

HMDB ID

HMDB0249896

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

Ranolazine

Chemspider ID

51354

ChEBI ID

87690

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

Ranolazine (CHEM018195)

Structure for CHEM018195: Ranolazine