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1246815-70-2 molecular structure
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2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethan-1-one hydrochloride

ChemBase ID: 167866
Molecular Formular: C12H18ClNO3
Molecular Mass: 259.72922
Monoisotopic Mass: 259.09752112
SMILES and InChIs

SMILES:
c1(cc(cc(c1)C(=O)CNC(C)(C)C)O)O.Cl
Canonical SMILES:
O=C(c1cc(O)cc(c1)O)CNC(C)(C)C.Cl
InChI:
InChI=1S/C12H17NO3.ClH/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;/h4-6,13-15H,7H2,1-3H3;1H
InChIKey:
FGGRGJLIOYGPRD-UHFFFAOYSA-N

Cite this record

CBID:167866 http://www.chembase.cn/molecule-167866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethan-1-one hydrochloride
IUPAC Traditional name
2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone hydrochloride
Synonyms
Terbutalone HCl
1-(3,5-Dihydroxyphenyl)-2-[(1,1-dimethylethyl)amino]-ethanone Hydrochloride
CAS Number
1246815-70-2
PubChem SID
162261999
PubChem CID
71316269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D454480 external link Add to cart
PubChem 71316269 external link
Data Source Data ID Price
TRC
D454480 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.75342  H Acceptors
H Donor LogD (pH = 5.5) -1.0280886 
LogD (pH = 7.4) 0.6784234  Log P 1.0324383 
Molar Refractivity 62.3625 cm3 Polarizability 24.165117 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>195°C (dec.) expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere 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 - D454480 external link
An impurity standard for Terbutaline, a B-Adrenergic receptor agonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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