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645-33-0 molecular structure
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5-(2-aminoethyl)-2-methoxyphenol hydrochloride

ChemBase ID: 6715
Molecular Formular: C9H14ClNO2
Molecular Mass: 203.66596
Monoisotopic Mass: 203.07130637
SMILES and InChIs

SMILES:
Cl.c1c(c(cc(c1)CCN)O)OC
Canonical SMILES:
NCCc1ccc(c(c1)O)OC.Cl
InChI:
InChI=1S/C9H13NO2.ClH/c1-12-9-3-2-7(4-5-10)6-8(9)11;/h2-3,6,11H,4-5,10H2,1H3;1H
InChIKey:
KAAFITWSSODFMA-UHFFFAOYSA-N

Cite this record

CBID:6715 http://www.chembase.cn/molecule-6715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-aminoethyl)-2-methoxyphenol hydrochloride
IUPAC Traditional name
5-(2-aminoethyl)-2-methoxyphenol hydrochloride
Synonyms
3-Hydroxy-4-methoxyphenethylamine hydrochloride
3-Hydroxy-4-methoxyphenethylamine hydrochloride
4-Methoxytyramine hydrochloride
4-O-Methyldopamine hydrochloride
3-Hydroxy-4-methoxyphenethylamine hydrochloride
4-METHOXY-3-HYDROXY-PHENETHYLAMINE
5-(2-Aminoethyl)-2-methoxyphenol hydrochloride
CAS Number
645-33-0
EC Number
211-437-3
MDL Number
MFCD00012896
PubChem SID
24277899
160970022
PubChem CID
11665606

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.24389  H Acceptors
H Donor LogD (pH = 5.5) -2.0819356 
LogD (pH = 7.4) -1.3564409  Log P 0.45220906 
Molar Refractivity 47.7305 cm3 Polarizability 18.579702 Å3
Polar Surface Area 55.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
207-208°C expand Show data source
Storage Condition
0°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Drug Control
Home Office Schedule 1 expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... DRD1(1812), DRD2(1813), DRD3(1814), DRD4(1815), DRD5(1816) expand Show data source
Purity
95+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02153666 external link
Hydrochloride
Sigma Aldrich - H3132 external link
Biochem/physiol Actions
Dopamine metabolite.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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