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140462-76-6 molecular structure
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2-{2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl}acetic acid hydrochloride

ChemBase ID: 154726
Molecular Formular: C21H24ClNO3
Molecular Mass: 373.87316
Monoisotopic Mass: 373.14447131
SMILES and InChIs

SMILES:
CN(C)CC/C=C/1\c2ccccc2COc2c1cc(cc2)CC(=O)O.Cl
Canonical SMILES:
CN(CC/C=C\1/c2cc(ccc2OCc2c1cccc2)CC(=O)O)C.Cl
InChI:
InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H
InChIKey:
HVRLZEKDTUEKQH-UHFFFAOYSA-N

Cite this record

CBID:154726 http://www.chembase.cn/molecule-154726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl}acetic acid hydrochloride
IUPAC Traditional name
{2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl}acetic acid hydrochloride
Synonyms
(11Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid hydrochloride
AL-4943A
KW-4679
Opatanol
Patanol
Olopatadine hydrochloride
CAS Number
140462-76-6
MDL Number
MFCD00875716
PubChem SID
162248864
PubChem CID
21893738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
O0391 external link Add to cart Please log in.
Data Source Data ID
PubChem 21893738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7840304  H Acceptors
H Donor LogD (pH = 5.5) 0.74022824 
LogD (pH = 7.4) 0.74543273  Log P 0.7462555 
Molar Refractivity 109.5524 cm3 Polarizability 38.300964 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: ≥20 mg/mL expand Show data source
Apperance
solid expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-50 expand Show data source
Safety Statements
45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H400 expand Show data source
GHS Precautionary statements
P273-P301 + P310 expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C21H23NO3·HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - O0391 external link
Biochem/physiol Actions
Olopatadine is a histamine H1 receptor antagonist and mast cell stabilizer. The low level of occupancy H1 receptors in the brain explains the low sedation effect of olopatidine. It is believed that olopatidine is a substrate for P-glycoprotein, which limits its brain penetration.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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