ContaminantDB: Roxatidine acetate hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:52:35 UTC

Update Date

2016-11-09 01:15:56 UTC

Accession Number

CHEM019164

Identification

Common Name

Roxatidine acetate hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Altat	Kegg
Roxatidine acetic acid hydrochloride	Generator
HOE 760	MeSH
HOE-760	MeSH
N-(3-(3-(N(1)-Piperidinylmethyl)phenoxy)propyl)acetoxyacetamide	MeSH
2-(Acetyloxy)-N-(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)ethanimidate hydrochloride	Generator

Chemical Formula

C₁₉H₂₉ClN₂O₄

Average Molecular Mass

384.900 g/mol

Monoisotopic Mass

384.182 g/mol

CAS Registry Number

93793-83-0

IUPAC Name

2-(acetyloxy)-N-(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)ethanimidic acid hydrochloride

Traditional Name

roxatidine hydrochloride

SMILES

Cl.CC(=O)OCC(O)=NCCCOC1=CC=CC(CN2CCCCC2)=C1

InChI Identifier

InChI=1S/C19H28N2O4.ClH/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21;/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23);1H

InChI Key

FEWCTJHCXOHWNL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

N-benzylpiperidines

Alternative Parents

Substituents

N-benzylpiperidine
Phenoxy compound
Benzylamine
Phenol ether
Phenylmethylamine
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Hydrochloride
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	0.054 g/L	ALOGPS
logP	3	ALOGPS
logP	-0.53	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-4.4	ChemAxon
pKa (Strongest Basic)	11.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	96.84 m³·mol⁻¹	ChemAxon
Polarizability	39.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0f6t-2749000000-3c7c6ff387fd9b985402	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0aba-3932000000-3e1da81cf232a8891071	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0009000000-d3c7b79c5971deaf9c93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0009000000-d3c7b79c5971deaf9c93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0009000000-d3c7b79c5971deaf9c93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-b5d02fbd32cd2adb9c53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0009000000-b5d02fbd32cd2adb9c53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0009000000-b5d02fbd32cd2adb9c53	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

DBSALT000906

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

56704

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

Roxatidine acetate hydrochloride (CHEM019164)

Structure for CHEM019164: Roxatidine acetate hydrochloride