Home > Compound List > Compound details
774538-96-4 molecular structure
click picture or here to close

2-[1-({[(1R)-1-{3-[(Z)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid

ChemBase ID: 174787
Molecular Formular: C35H36ClNO3S
Molecular Mass: 586.18324
Monoisotopic Mass: 585.2104427
SMILES and InChIs

SMILES:
c1(ccc2c(c1)nc(cc2)/C=C\c1cccc(c1)[C@@H](CCc1c(cccc1)C(O)(C)C)SCC1(CC1)CC(=O)O)Cl
Canonical SMILES:
OC(=O)CC1(CS[C@@H](c2cccc(c2)/C=C\c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1
InChI:
InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10-/t32-/m1/s1
InChIKey:
UCHDWCPVSPXUMX-LNMNGANESA-N

Cite this record

CBID:174787 http://www.chembase.cn/molecule-174787.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-({[(1R)-1-{3-[(Z)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid
IUPAC Traditional name
[1-({[(1R)-1-{3-[(Z)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid
Synonyms
1-[[[(1R)-1-[3-[(1Z)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic Acid
cis-Montelukast
CAS Number
774538-96-4
PubChem SID
164230697
PubChem CID
57345775

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M568005 external link Add to cart
PubChem 57345775 external link
Data Source Data ID Price
TRC
M568005 external link Add to cart Please log in.
Data Source Data ID
PubChem 57345775 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.400609  H Acceptors
H Donor LogD (pH = 5.5) 7.5461497 
LogD (pH = 7.4) 5.7954516  Log P 8.493533 
Molar Refractivity 169.5039 cm3 Polarizability 67.09314 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
58-71°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M568005 external link
The cis geometric isomer of Montelukast. An impurity of Montelukast.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Schoors, D., et al.: Br. J. Clin. Pharmacol., 40, 277 (1995)
  • • Amin, R., et al.: J. Pharm. Biomed. Anal., 13, 155 (1995)
  • • Reiss, T., et al.: J. Allergy Clin. Immunol., 98, 528 (1995)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle