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200804-28-0 molecular structure
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2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid

ChemBase ID: 170941
Molecular Formular: C35H36ClNO4S
Molecular Mass: 602.18264
Monoisotopic Mass: 601.20535732
SMILES and InChIs

SMILES:
c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)C(CCc1c(cc(cc1)O)C(C)(O)C)SCC1(CC(=O)O)CC1)Cl
Canonical SMILES:
OC(=O)CC1(CSC(c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccc(cc2C(O)(C)C)O)CC1
InChI:
InChI=1S/C35H36ClNO4S/c1-34(2,41)30-20-29(38)14-9-24(30)10-15-32(42-22-35(16-17-35)21-33(39)40)26-5-3-4-23(18-26)6-12-28-13-8-25-7-11-27(36)19-31(25)37-28/h3-9,11-14,18-20,32,38,41H,10,15-17,21-22H2,1-2H3,(H,39,40)/b12-6+
InChIKey:
OUCJSWWLSUSPOP-WUXMJOGZSA-N

Cite this record

CBID:170941 http://www.chembase.cn/molecule-170941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid
IUPAC Traditional name
(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid
Synonyms
Montelukast M3
25-Hydroxy Montelukast
1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[4-hydroxy-2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic Acid
CAS Number
200804-28-0
PubChem SID
164226851
PubChem CID
46781842

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H948465 external link Add to cart
PubChem 46781842 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 46781842 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3911324  H Acceptors
H Donor LogD (pH = 5.5) 7.233249 
LogD (pH = 7.4) 5.481967  Log P 8.18697 
Molar Refractivity 171.4848 cm3 Polarizability 67.675705 Å3
Polar Surface Area 90.65 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

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 - H948465 external link
A metabolite of Montelukast.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cheng, H., et al.: Drug Metab. Dispos., 22, 139 (1994)
  • • Gorenne, I., et al.: Eur. J. Pharmacol., 275, 207 (1994)
  • • Chiba, M., et al.: Drug Metab. Dispos., 25, 1022 (1994)
  • • Delepeleire, I., et al.: Clin. Pharmacol. Ther., 61, 83 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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