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1346598-08-0 molecular structure
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4-(1-hydroxy-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethyl)benzene-1,2-diol

ChemBase ID: 163855
Molecular Formular: C12H19NO3
Molecular Mass: 225.28416
Monoisotopic Mass: 225.13649347
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C(O)CNC(C)(C)C)O)O
Canonical SMILES:
OC(c1ccc(c(c1)O)O)CNC(C)(C)C
InChI:
InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11,13-16H,7H2,1-3H3
InChIKey:
PHSMOUBHYUFTDM-UHFFFAOYSA-N

Cite this record

CBID:163855 http://www.chembase.cn/molecule-163855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1-hydroxy-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethyl)benzene-1,2-diol
IUPAC Traditional name
4-(1-hydroxy-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethyl)benzene-1,2-diol
Synonyms
dl-1-(3,4-Dihydroxyphenyl)-2-tert-butylaminoethanol-d9
dl-N-tert-Butylnorepinephrine-d9
Colterol-d9
4-[2-[(1,1-Dimethylethyl)amino]-1-hydroxyethyl]-1,2-benzenediol-d9
(+/-)-α-[(tert-Butylamino)methyl]-3,4-dihydroxy-benzyl Alcohol-d9
(+/-)-N-t-Butylnoradrenaline-d9
(+/-)-tert-Butyl Noradrenaline-d9
CAS Number
1346598-08-0
PubChem SID
162257990
PubChem CID
71314580

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C215852 external link Add to cart
PubChem 71314580 external link
Data Source Data ID Price
TRC
C215852 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314580 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.886488  H Acceptors
H Donor LogD (pH = 5.5) -1.8311591 
LogD (pH = 7.4) -0.778624  Log P 0.46289223 
Molar Refractivity 63.0359 cm3 Polarizability 24.727076 Å3
Polar Surface Area 72.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
Melting Point
57-60°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C215852 external link
Colterol-d9 is abelled β-Adrenergic agonist and a labelled metabolite of Bitolterol.

REFERENCES

REFERENCES

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  • • Kusayama, T., et al.: Biol. Pharm. Bull.,17, 1023 (1994)
  • • Zhao, Y., et al.: Eur. J. Med. Chem., 38, 939 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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