ContaminantDB: Methoxamine

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:22:30 UTC

Update Date

2016-11-09 01:17:26 UTC

Accession Number

CHEM022167

Identification

Common Name

Methoxamine

Class

Small Molecule

Description

An alpha-adrenergic agonist that causes prolonged peripheral vasoconstriction. It has little if any direct effect on the central nervous system.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methoxamedrine	ChEBI
Methoxamin	ChEBI
Vasoxyl	HMDB
Glaxo wellcome brand 2 OF methoxamine hydrochloride	HMDB
Methoxamine hydrochloride	HMDB
Vasylox	HMDB
Glaxo wellcome brand 1 OF methoxamine hydrochloride	HMDB
Vasoxin	HMDB
Vasoxine	HMDB
Wellcome brand OF methoxamine hydrochloride	HMDB
Hydrochloride, methoxamine	HMDB
Methoxamedrin	HMDB
Metoxamine wellcome	HMDB
Wellcome, metoxamine	HMDB

Chemical Formula

C₁₁H₁₇NO₃

Average Molecular Mass

211.258 g/mol

Monoisotopic Mass

211.121 g/mol

CAS Registry Number

390-28-3

IUPAC Name

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

Traditional Name

methoxamine

SMILES

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

InChI Identifier

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

InChI Key

WJAJPNHVVFWKKL-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

Dimethoxybenzene
P-dimethoxybenzene
Phenylpropane
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Aralkylamine
Secondary alcohol
1,2-aminoalcohol
Ether
Aromatic alcohol
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amphetamines (CHEBI:6839 )

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	22.81 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-c18e80e68507135a55de	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000f-1980000000-5a3cb42851d6378d998c	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-c18e80e68507135a55de	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000f-1980000000-5a3cb42851d6378d998c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-f95f18aaa517d345558f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-000f-9170000000-5a7687b88a5e5736ea53	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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03dl-0690000000-5602a5d1ca570bcf9aa6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-0900000000-1b92cefe5d27ce45aad1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03dj-0900000000-bd56a39cbf83b4b15579	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03kj-1900000000-4dc22029f0246da362e5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01bd-4900000000-5bd9da97330739f95161	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-0006-0900000000-89ab0b5f7f3887939aea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0ai0-9800000000-28efb5b4aad0fd8abd82	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9500000000-6c71c8b0a10f1af4a6f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0k97-5900000000-725173a2cbd2a15f8105	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03fu-0900000000-0dc780e113d2bc5b1024	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-00f066e5e69f13588eec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-05tf-6900000000-59dd8ab3029dd0ce3690	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-188e3234b8e8063962d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0596-6900000000-3a39f10dd453930e5977	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0900000000-9731c275bf5d63e8a01c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0940000000-d9e757b7d1068e357dec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-0900000000-125668ca28b2b041fda5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06vi-2900000000-6a7f29f71b196055ca17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0690000000-1aa8bde9e66ac0010632	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01p6-0920000000-56987f7fa245e6bbb475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06ri-2900000000-03625bf389b14ac47819	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-0920000000-70e7df44e0d24606d1a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufu-0900000000-fb436c23667d8faf38ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000l-7900000000-ee5181b465c5fed70f2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1290000000-8c5dbabc0c59be169f69	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum