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1836-62-0 molecular structure
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1-(2-aminoethoxy)-2-methoxybenzene hydrochloride

ChemBase ID: 44443
Molecular Formular: C9H14ClNO2
Molecular Mass: 203.66596
Monoisotopic Mass: 203.07130637
SMILES and InChIs

SMILES:
c1(c(OCCN)cccc1)OC.Cl
Canonical SMILES:
NCCOc1ccccc1OC.Cl
InChI:
InChI=1S/C9H13NO2.ClH/c1-11-8-4-2-3-5-9(8)12-7-6-10;/h2-5H,6-7,10H2,1H3;1H
InChIKey:
KNWPXZOMSZABHD-UHFFFAOYSA-N

Cite this record

CBID:44443 http://www.chembase.cn/molecule-44443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-aminoethoxy)-2-methoxybenzene hydrochloride
2-(2-methoxyphenoxy)ethan-1-amine hydrochloride
IUPAC Traditional name
1-(2-aminoethoxy)-2-methoxybenzene hydrochloride
2-(2-methoxyphenoxy)ethanamine hydrochloride
Synonyms
2-(2-Methoxyphenoxy)ethanamine hydrochloride
2-(2-Methoxyphenoxy)ethylamine hydrochloride
CAS Number
1836-62-0
64464-07-9
MDL Number
MFCD01631120
PubChem SID
162049206
PubChem CID
2762734

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1006682  LogD (pH = 7.4) -0.99497885 
Log P 0.8609195  Molar Refractivity 46.9342 cm3
Polarizability 18.731018 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
107-109°C expand Show data source
128-130°C expand Show data source
89 - 91°C expand Show data source
Hydrophobicity(logP)
1.001 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M265650 external link
Impurity of Carvedilol synthesis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Smith, L., et al.: J. Med. Chem., 20, 1653 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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