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105644-17-5 molecular structure
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2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)ethan-1-one

ChemBase ID: 175998
Molecular Formular: C12H17NO3
Molecular Mass: 223.26828
Monoisotopic Mass: 223.12084341
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C(=O)CNC(C)(C)C)O)O
Canonical SMILES:
O=C(c1ccc(c(c1)O)O)CNC(C)(C)C
InChI:
InChI=1S/C12H17NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,13-15H,7H2,1-3H3
InChIKey:
RNGOPMBKNLMANA-UHFFFAOYSA-N

Cite this record

CBID:175998 http://www.chembase.cn/molecule-175998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)ethan-1-one
IUPAC Traditional name
2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)ethanone
Synonyms
1-(3,4-Dihydroxyphenyl)-2-[(1,1-dimethylethyl)amino]ethanone
1-Oxo Colterol
CAS Number
105644-17-5
PubChem SID
164231908
PubChem CID
3015705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O849610 external link Add to cart
PubChem 3015705 external link
Data Source Data ID Price
TRC
O849610 external link Add to cart Please log in.
Data Source Data ID
PubChem 3015705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.99761397  LogD (pH = 7.4) 0.5920479 
Log P 0.76672894  Molar Refractivity 62.3625 cm3
Polarizability 24.165949 Å3 Polar Surface Area 69.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 7.5878487 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Apperance
Beige Solid expand Show data source
Storage Condition
Refrigerator, 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 - O849610 external link
Colterol (C215850) derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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