4-O-Methyldopamine

HCID 1748CAS 3213-30-7
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1ccc(CCN)cc1O
InChIKey
WJXQFVMTIGJBFX-UHFFFAOYSA-N
Molecular formula
C9H13NO2
Average molar mass
167.2 g/mol
Monoisotopic mass
167.09462866

Overview

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.

Names & identifiers

Preferred name
4-O-Methyldopamine
IUPAC
5-(2-aminoethyl)-2-methoxyphenol
English name
3-hydroxy-4-methoxyphenethylamine
Molecular formula
C9H13NO2
Molecular weight
167.21

Names & synonyms

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
Show more names
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

Database identifiers

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

Properties

Computed structural properties

XLogP
0.2
Topological polar surface area
55.5 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
12

Experimental & physicochemical properties

Physical DescriptionSolid

Physicochemical properties

Melting point
151 · 151-153 °C
Boiling point
306.8 · 306.8±27.0 °C(Predicted)
Density
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)
Appearance
White to off-white Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Downstream products

Suppliers50 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Additional notes · 1 item

DefinitionChEBI: 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 primary amino compound and a phenylethylamine. It is functionally related to a dopamine. It is a conjugate base of a 4-methoxytyraminium.

Related reactions

3 records
New reaction record

Linked notes

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