ContaminantDB: Metaraminol

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:21:33 UTC

Update Date

2016-11-09 01:17:26 UTC

Accession Number

CHEM022144

Identification

Common Name

Metaraminol

Class

Small Molecule

Description

A member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A sympathomimetic agent , it is used in the treatment of hypotension.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(-)-Erythro-metaraminol	ChEBI
1-(m-Hydroxyphenyl)-2-amino-1-propanol	ChEBI
1-Metaraminol	ChEBI
2-Amino-1-(m-hydroxyphenyl)-1-propanol	ChEBI
3-Hydroxyphenylisopropanolamine	ChEBI
alpha-(1-Aminoethyl)-3-hydroxybenzenemethanol	ChEBI
alpha-(m-Hydroxyphenyl)-beta-aminopropanol	ChEBI
Hydroxynorephedrine	ChEBI
L-Metaraminol	ChEBI
m-Hydroxy norephedrine	ChEBI
m-Hydroxyphenylpropanolamine	ChEBI
m-Hydroxypropadrine	ChEBI
Metaraminolum	ChEBI
a-(1-Aminoethyl)-3-hydroxybenzenemethanol	Generator
Α-(1-aminoethyl)-3-hydroxybenzenemethanol	Generator
a-(m-Hydroxyphenyl)-b-aminopropanol	Generator
Α-(m-hydroxyphenyl)-β-aminopropanol	Generator
Metaraminol bitartrate	HMDB
Araminol	HMDB
Bitartrate, metaraminol	HMDB
Merck sharp and dohme brand OF metaraminol bitartrate	HMDB
Metaradrin	HMDB
Metaraminol tartrate	HMDB
m-Hydroxynorephedrine	HMDB
Isophenylephrine	HMDB
Meta hydroxynorephedrine	HMDB
Meta-hydroxynorephedrine	HMDB
Aramine	HMDB
Merck brand OF metaraminol bitartrate	HMDB
Tartrate, metaraminol	HMDB
m Hydroxynorephedrine	HMDB
Metaraminol bitartrate (1:1)	HMDB
Hydroxyphenylpropanolamine	HMDB
m Hydroxyphenylpropanolamine	HMDB

Chemical Formula

C₉H₁₃NO₂

Average Molecular Mass

167.205 g/mol

Monoisotopic Mass

167.095 g/mol

CAS Registry Number

54-49-9

IUPAC Name

3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol

Traditional Name

metaraminol

SMILES

C[C@H](N)[C@H](O)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1

InChI Key

WXFIGDLSSYIKKV-RCOVLWMOSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
1,2-aminoalcohol
Secondary alcohol
Organic nitrogen compound
Aromatic alcohol
Hydrocarbon derivative
Primary amine
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenylethanolamines (CHEBI:6794 )

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	12.8 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-0.045	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.89 m³·mol⁻¹	ChemAxon
Polarizability	17.84 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9500000000-19e4ba301696c4b31705	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00kb-2920000000-b05bd4da1530670783f5	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	splash10-0uxr-0900000000-54fdef7fb806e9618517	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0udi-1900000000-53aa60f30061472008e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-3900000000-03da43641cb5f6da239a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-056r-9700000000-bb18dd53ad6ac9a58e4f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9300000000-3d3ebdc9e7c553d5122c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-0900000000-cb591339823fe58da583	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-0900000000-72d52af9c83300b1cf21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-5900000000-bf0b8aab46d5d2c3aab6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-0ed81878c7665d2668c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00r2-0900000000-432f771c7524342b7012	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-8900000000-01eebcaa27ee21836f1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-7cfdf32533cde65b37fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-e5f86599f7aaea978c90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pvi-9600000000-1f433b6e4686c25920c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-78917da9a8c1cc2ba5dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fu-2900000000-edfa5053e3bba3a40bfa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-8cb77e21838a1ccce636	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum