Showing metabocard for Methoxamine (BMDB0109652)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-05 15:49:11 UTC
Update Date2020-05-05 18:40:47 UTC
BMDB IDBMDB0109652
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethoxamine
DescriptionMethoxamine, also known as vasoxin or vasoxyl, 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. Methoxamine is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
MethoxamedrineChEBI
MethoxaminChEBI
VasoxylHMDB
Glaxo wellcome brand 2 OF methoxamine hydrochlorideHMDB
Methoxamine hydrochlorideHMDB
VasyloxHMDB
Glaxo wellcome brand 1 OF methoxamine hydrochlorideHMDB
VasoxinHMDB
VasoxineHMDB
Wellcome brand OF methoxamine hydrochlorideHMDB
Hydrochloride, methoxamineHMDB
MethoxamedrinHMDB
Metoxamine wellcomeHMDB
Wellcome, metoxamineHMDB
Chemical FormulaC11H17NO3
Average Molecular Weight211.2576
Monoisotopic Molecular Weight211.120843415
IUPAC Name2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol
Traditional Namemethoxamine
CAS Registry NumberNot Available
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 KeyWJAJPNHVVFWKKL-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.41ALOGPS
logP0.57ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)13.61ChemAxon
pKa (Strongest Basic)9.28ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.71 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.84 m³·mol⁻¹ChemAxon
Polarizability22.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0014861
DrugBank IDDB00723
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5857
KEGG Compound IDC07513
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethoxamine
METLIN IDNot Available
PubChem Compound6082
PDB IDNot Available
ChEBI ID6839
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available