Home > Compound List > Compound details
162254211 molecular structure
click picture or here to close

3-amino-1-[2-(2H5)ethoxyphenoxy]-1-phenylpropan-2-ol; methanesulfonic acid

ChemBase ID: 160076
Molecular Formular: C18H25NO6S
Molecular Mass: 383.4592
Monoisotopic Mass: 383.14025853
SMILES and InChIs

SMILES:
c1(ccccc1OC(c1ccccc1)C(O)CN)OCC.S(=O)(=O)(O)C
Canonical SMILES:
CS(=O)(=O)O.CCOc1ccccc1OC(c1ccccc1)C(CN)O
InChI:
InChI=1S/C17H21NO3.CH4O3S/c1-2-20-15-10-6-7-11-16(15)21-17(14(19)12-18)13-8-4-3-5-9-13;1-5(2,3)4/h3-11,14,17,19H,2,12,18H2,1H3;1H3,(H,2,3,4)
InChIKey:
YLWMFGZOMMEAOU-UHFFFAOYSA-N

Cite this record

CBID:160076 http://www.chembase.cn/molecule-160076.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-[2-(2H5)ethoxyphenoxy]-1-phenylpropan-2-ol; methanesulfonic acid
IUPAC Traditional name
3-amino-1-[2-(2H5)ethoxyphenoxy]-1-phenylpropan-2-ol; methanesulfonic acid
Synonyms
α-(Aminomethyl)-β-(2-ethoxyphenoxy)benzeneethanol Methanesulfonate-d5
(2RS,3RS)-1-Amino-3-(2-ethoxy-d5-phenoxy)-2-hydroxy-3-phenylpropane Methanesulfonate Salt
PubChem SID
162254211
PubChem CID
46780269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A608822 external link Add to cart
PubChem 46780269 external link
Data Source Data ID Price
TRC
A608822 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.721362  H Acceptors
H Donor LogD (pH = 5.5) -0.56760955 
LogD (pH = 7.4) 0.6359678  Log P 2.3716326 
Molar Refractivity 81.9281 cm3 Polarizability 32.62891 Å3
Polar Surface Area 64.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
110°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A608822 external link
A labelled intermediate in the synthesis of Reboxetine (R142000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle