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162254207 molecular structure
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4-(2-aminoethoxy)-3-(2H3)methoxyphenol

ChemBase ID: 160072
Molecular Formular: C9H13NO3
Molecular Mass: 183.20442
Monoisotopic Mass: 183.08954328
SMILES and InChIs

SMILES:
c1(cc(ccc1OCCN)O)OC
Canonical SMILES:
NCCOc1ccc(cc1OC)O
InChI:
InChI=1S/C9H13NO3/c1-12-9-6-7(11)2-3-8(9)13-5-4-10/h2-3,6,11H,4-5,10H2,1H3
InChIKey:
ZJWDKSXPRPBBIJ-UHFFFAOYSA-N

Cite this record

CBID:160072 http://www.chembase.cn/molecule-160072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-aminoethoxy)-3-(2H3)methoxyphenol
IUPAC Traditional name
4-(2-aminoethoxy)-3-(2H3)methoxyphenol
Synonyms
4-(2-Amino-ethoxy)-3-methoxy-phenol-d3
2-(4-Hydroxy-2-methoxy-phenoxy)-ethyl Amine-d3
4-(2-Aminoethoxy)-3-methoxyphenol-d3
PubChem SID
162254207
PubChem CID
46780267

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A608816 external link Add to cart
PubChem 46780267 external link
Data Source Data ID Price
TRC
A608816 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780267 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.012758  H Acceptors
H Donor LogD (pH = 5.5) -2.4026012 
LogD (pH = 7.4) -1.2898556  Log P 0.15099847 
Molar Refractivity 48.9151 cm3 Polarizability 19.345636 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
Chloroform expand Show data source
Apperance
Light-Blue Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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