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60372-08-9 molecular structure
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2-amino-1-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-ol

ChemBase ID: 161811
Molecular Formular: C16H19NO3
Molecular Mass: 273.32696
Monoisotopic Mass: 273.13649347
SMILES and InChIs

SMILES:
c1ccc(cc1)COc1ccc(cc1OC)C(CN)O
Canonical SMILES:
NCC(c1ccc(c(c1)OC)OCc1ccccc1)O
InChI:
InChI=1S/C16H19NO3/c1-19-16-9-13(14(18)10-17)7-8-15(16)20-11-12-5-3-2-4-6-12/h2-9,14,18H,10-11,17H2,1H3
InChIKey:
VPBRTSGNLMOOQI-UHFFFAOYSA-N

Cite this record

CBID:161811 http://www.chembase.cn/molecule-161811.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-ol
IUPAC Traditional name
2-amino-1-[4-(benzyloxy)-3-methoxyphenyl]ethanol
Synonyms
α-(Aminomethyl)-3-methoxy-4-(phenylmethoxy)-benzenemethanol
2-(4-Benzyloxy-2-methoxyphenyl)-2-hydroxy-ethylamine
CAS Number
60372-08-9
PubChem SID
162255946
PubChem CID
15327373

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B286535 external link Add to cart
PubChem 15327373 external link
Data Source Data ID Price
TRC
B286535 external link Add to cart Please log in.
Data Source Data ID
PubChem 15327373 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.078916  H Acceptors
H Donor LogD (pH = 5.5) -1.0581214 
LogD (pH = 7.4) 0.15780593  Log P 1.8778099 
Molar Refractivity 78.0329 cm3 Polarizability 30.778502 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)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B286535 external link
Used in the preparation of Sevanine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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