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34866-46-1 molecular structure
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{5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl}urea hydrochloride

ChemBase ID: 163807
Molecular Formular: C13H22ClN3O3
Molecular Mass: 303.78508
Monoisotopic Mass: 303.13496926
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(CNC(C)(C)C)O)NC(=O)N)O.Cl
Canonical SMILES:
NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O.Cl
InChI:
InChI=1S/C13H21N3O3.ClH/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19;/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19);1H
InChIKey:
QHWYYBXPBFQGNI-UHFFFAOYSA-N

Cite this record

CBID:163807 http://www.chembase.cn/molecule-163807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl}urea hydrochloride
IUPAC Traditional name
carbuterol hydrochloride
Synonyms
N-[5-[2-[(1,1-Dimethylethyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]urea Hydrochloride
Bronsecur
Carbuterol hydrochloride
Pirem
SKF 40383
SKF 40383A
Carbuterol Hydrochloride
CAS Number
34866-46-1
PubChem SID
162257942
PubChem CID
36975

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C183350 external link Add to cart
PubChem 36975 external link
Data Source Data ID Price
TRC
C183350 external link Add to cart Please log in.
Data Source Data ID
PubChem 36975 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.528264  H Acceptors
H Donor LogD (pH = 5.5) -2.5934954 
LogD (pH = 7.4) -1.4165249  Log P -0.45225894 
Molar Refractivity 74.5947 cm3 Polarizability 28.311409 Å3
Polar Surface Area 107.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C183350 external link
A β-adrenergic agonist related to isoproterenol with selectivity for airway smooth muscle receptors. Bronchodilator.

REFERENCES

REFERENCES

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  • • Wardell, J.R., et al.: J. Pharmacol. Exp. Ther., 189, 167 (1974)
  • • Ravin, L.J., et al.: J. Pharm. Sci., 67, 1523 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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