ContaminantDB: Methoxamine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:19:53 UTC

Update Date

2016-11-09 01:15:49 UTC

Accession Number

CHEM018550

Identification

Common Name

Methoxamine 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
Vasoxyl	Kegg
Methoxamine	MeSH
Metoxamine wellcome	MeSH
Wellcome brand OF methoxamine hydrochloride	MeSH
Wellcome, metoxamine	MeSH
Vasoxine	MeSH
Methoxamedrin	MeSH
Hydrochloride, methoxamine	MeSH
Vasoxin	MeSH
glaxo Wellcome brand 1 OF methoxamine hydrochloride	MeSH
glaxo Wellcome brand 2 OF methoxamine hydrochloride	MeSH
Vasylox	MeSH

Chemical Formula

C₁₁H₁₈ClNO₃

Average Molecular Mass

247.720 g/mol

Monoisotopic Mass

247.098 g/mol

CAS Registry Number

61-16-5

IUPAC Name

2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol hydrochloride

Traditional Name

methoxamine hydrochloride

SMILES

Cl.COC1=CC(C(O)C(C)N)=C(OC)C=C1

InChI Identifier

InChI=1S/C11H17NO3.ClH/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3;/h4-7,11,13H,12H2,1-3H3;1H

InChI Key

YGRFXPCHZBRUKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

P-dimethoxybenzene
Dimethoxybenzene
Phenylpropane
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Aralkylamine
1,2-aminoalcohol
Secondary alcohol
Ether
Primary amine
Hydrochloride
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic alcohol
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	9.21 g/L	ALOGPS
logP	0.41	ALOGPS
logP	0.57	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.84 m³·mol⁻¹	ChemAxon
Polarizability	22.74 Å³	ChemAxon
Number of Rings	1	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	splash10-03ds-2900000000-4e3b668dc33a6ae265a6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03ds-2900000000-4e3b668dc33a6ae265a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-07e5539ffbbb86c9773d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-07e5539ffbbb86c9773d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0090000000-07e5539ffbbb86c9773d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-804e44189a948caaad9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-804e44189a948caaad9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0090000000-804e44189a948caaad9a	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

DBSALT000971

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

6081

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

Methoxamine hydrochloride (CHEM018550)

Structure for CHEM018550: Methoxamine hydrochloride