4-O-Methyldopamine

HCID 1748CAS 3213-30-7

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Grundinformationen

Standard-SMILES: COc1ccc(CCN)cc1O
InChIKey: WJXQFVMTIGJBFX-UHFFFAOYSA-N
Summenformel: C9H13NO2
Durchschnittliche Molmasse: 167,2 g/mol
Monoisotopische Masse: 167,09462866

Überblick

4-methoxytyramine is a monomethoxybenzene that is dopamine in which the hydroxy group at position 4 is replaced by a methoxy group. It has a role as a human metabolite and a rat metabolite. It is a monomethoxybenzene, a member of phenols, a phenylethylamine and a primary amino compound. It is functionally related to a dopamine. It is a conjugate base of a 4-methoxytyraminium.

Namen und Bezeichner

Bevorzugter Name: 4-O-Methyldopamine
IUPAC: 5-(2-aminoethyl)-2-methoxyphenol
Englischer Name: 3-hydroxy-4-methoxyphenethylamine
Summenformel: C9H13NO2
Molmasse: 167.21

Namen und Synonyme

5-(2-Aminoethyl)-2-methoxyphenol3213-30-73-Hydroxy-4-methoxyphenethylamine4-O-methyldopaminePhenol, 5-(2-aminoethyl)-2-methoxy-62MI76A89GDTXSID90954003RefChem:526060DTXCID301382038861-848-24-methoxytyramineDopamine EP Impurity A

Weitere Namen anzeigen

3-hydroxy-4-methoxyphenet5-(2-aminoehtyl)-2-methoxyphenol4-methoxy-3-hydroxyphenylethylamine

MFCD00044603P-METHOXYDOPAMINE5-(2-AMINO-ETHYL)-2-METHOXY-PHENOL4-METHOXY-M-TYRAMINE4-METHOXYDOPAMINE4-Methoxy-3-hydroxyphenethylamine hydrochlorideLopac-H-31323-hydroxy-4-methoxyphenylethylamine

Datenbank-Bezeichner

CAS: 3213-30-7
PubChem CID: 1748
DTXSID: DTXSID90954003
ChEMBL: CHEMBL1492473
ChEBI: CHEBI:89641
UNII: 62MI76A89G
EC Number: 861-848-2
Nikkaji: J104.506G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 55,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 130

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 151 · 151-153 °C
Siedepunkt: 306.8 · 306.8±27.0 °C(Predicted)
Dichte: 1.126 · 1.126±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 9.58 · 9.58±0.10(Predicted)
InChI: InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3
InChIKey: WJXQFVMTIGJBFX-UHFFFAOYSA-N
SMILES: C1(O)=CC(CCN)=CC=C1OC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.