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81262-93-3 molecular structure
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8-hydroxy-5-[(1S,2R)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one hydrochloride

ChemBase ID: 176182
Molecular Formular: C16H23ClN2O3
Molecular Mass: 326.81842
Monoisotopic Mass: 326.13972029
SMILES and InChIs

SMILES:
c1cc(c2c(c1O)[nH]c(=O)cc2)[C@H](O)[C@@H](CC)NC(C)C.Cl
Canonical SMILES:
CC[C@H]([C@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)NC(C)C.Cl
InChI:
InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H/t12-,16+;/m1./s1
InChIKey:
AEQDBKHAAWUCMT-KKJWGQAZSA-N

Cite this record

CBID:176182 http://www.chembase.cn/molecule-176182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-hydroxy-5-[(1S,2R)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one hydrochloride
IUPAC Traditional name
8-hydroxy-5-[(1S,2R)-1-hydroxy-2-(isopropylamino)butyl]-1H-quinolin-2-one hydrochloride
Synonyms
rel-8-Hydroxy-5-[(1R,2S)-1-hydroxy-2-[(1-methylethyl)amino]butyl]-2(1H)-quinolinone Hydrochloride, Hydrate
R*,S*)-(+/-)-8-Hydroxy-5-[1-hydroxy-2-[(1-methylethyl)amino]butyl]-2(1H)-quinolinone Monohydrochloride, Hydrate
Procaterol Hydrochloride Hemihydrate
CAS Number
81262-93-3
PubChem SID
164232092
PubChem CID
16219912

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P155490 external link Add to cart
PubChem 16219912 external link
Data Source Data ID Price
TRC
P155490 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219912 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.519182  H Acceptors
H Donor LogD (pH = 5.5) -1.2235061 
LogD (pH = 7.4) -0.0811332  Log P 0.88412946 
Molar Refractivity 84.5808 cm3 Polarizability 31.786533 Å3
Polar Surface Area 81.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Refrigerator, Under Inert Atmosphere 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 - P155490 external link
Short-acting β2-adrenergic receptor agonist used to treat asthma.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
  • • Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2009)
  • • Yalcin, I., et al.: Exper. Neurol., 221, 115 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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