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137888-11-0 molecular structure
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8-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]-1,2-dihydroquinolin-2-one hydrochloride

ChemBase ID: 163820
Molecular Formular: C21H25ClN2O4
Molecular Mass: 404.8872
Monoisotopic Mass: 404.15028497
SMILES and InChIs

SMILES:
c1c(ccc(c1)C[C@H](NC[C@@H](c1c2c(c(cc1)O)[nH]c(=O)cc2)O)C)OC.Cl
Canonical SMILES:
COc1ccc(cc1)C[C@H](NC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)C.Cl
InChI:
InChI=1S/C21H24N2O4.ClH/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21;/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26);1H/t13-,19+;/m1./s1
InChIKey:
SYCWERNQGSKYAG-QVRIGTRMSA-N

Cite this record

CBID:163820 http://www.chembase.cn/molecule-163820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]-1,2-dihydroquinolin-2-one hydrochloride
IUPAC Traditional name
carmoterol hydrochloride
Synonyms
8-Hydroxy-5-[(1R)-1-hydroxy-2-[[(1R)-2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]-2(1H)-quinolinone Hydrochloride
(R,R)-Carmoterol Hydrochloride
CHF 4226.01
TA 2005
Carmoterol Hydrochloride
CAS Number
137888-11-0
PubChem SID
162257955
PubChem CID
63951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C183750 external link Add to cart
PubChem 63951 external link
Data Source Data ID Price
TRC
C183750 external link Add to cart Please log in.
Data Source Data ID
PubChem 63951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.515091  H Acceptors
H Donor LogD (pH = 5.5) -0.65309185 
LogD (pH = 7.4) 0.5330338  Log P 1.4865917 
Molar Refractivity 106.7202 cm3 Polarizability 40.137226 Å3
Polar Surface Area 90.82 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
Yellow Solid expand Show data source
Melting Point
142-144°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 - C183750 external link
Carmoterol is a highly potent β2-selective adrenoceptor agonist having a long-lasting bronchodilating effect.

REFERENCES

REFERENCES

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  • • Abagyan, R., et al.: J. Mol. Biol., 235, 983 (1994)
  • • Matsukawa, M., et al.: J. Pharm. Biomed. Anal., 17, 245 (1994)
  • • Cole, P., et al.: Nat. Chem. Biol., 4, 590 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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