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530084-79-8 molecular structure
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8-(benzyloxy)-5-[(1R)-2-bromo-1-hydroxyethyl]-1,2-dihydroquinolin-2-one

ChemBase ID: 161751
Molecular Formular: C18H16BrNO3
Molecular Mass: 374.22854
Monoisotopic Mass: 373.03135538
SMILES and InChIs

SMILES:
c1cc(c2c(c1OCc1ccccc1)[nH]c(=O)cc2)[C@H](CBr)O
Canonical SMILES:
BrC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)OCc1ccccc1)O
InChI:
InChI=1S/C18H16BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,20,22)/t15-/m0/s1
InChIKey:
GNFMSZCSSUZAGV-HNNXBMFYSA-N

Cite this record

CBID:161751 http://www.chembase.cn/molecule-161751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(benzyloxy)-5-[(1R)-2-bromo-1-hydroxyethyl]-1,2-dihydroquinolin-2-one
IUPAC Traditional name
8-(benzyloxy)-5-[(1R)-2-bromo-1-hydroxyethyl]-1H-quinolin-2-one
Synonyms
5-[(1R)-2-Bromo-1-hydroxyethyl]-8-(phenylmethoxy)-2(1H)-quinolinone
(R)-8-Benzyloxy-5-(2-bromo-1-hydroxyethyl)carbostyril
5-(2-Bromo-(R)-1-hydroxyethyl)-8-benzyloxy-2(1H)-quinolinone
8-(Benzyloxy)-5-((1R)-2-bromo-1-hydroxyethyl)quinolin-2(1H)-one
8-Benzyloxy-5-((R)-2-bromo-1-hydroxyethyl)-1H-quinolinone
(R)-8-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)quinolin-2(1H)-one
CAS Number
530084-79-8
MDL Number
MFCD20484048
PubChem SID
162255886
PubChem CID
11530884

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11530884 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.298012  H Acceptors
H Donor LogD (pH = 5.5) 3.3063464 
LogD (pH = 7.4) 3.3063414  Log P 3.3063467 
Molar Refractivity 95.1679 cm3 Polarizability 35.211163 Å3
Polar Surface Area 58.56 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
Light Brown Solid expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B286110 external link
Used in the preparation of phenylethanolamine derivatives as β2 adrenoreceptor agonists.

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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