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113835-76-0 molecular structure
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2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethan-1-ol

ChemBase ID: 175880
Molecular Formular: C21H25NO2
Molecular Mass: 323.4287
Monoisotopic Mass: 323.18852905
SMILES and InChIs

SMILES:
C1Oc2c(/C(=C\CCN(C)C)/c3c1cccc3)cc(cc2)CCO
Canonical SMILES:
OCCc1ccc2c(c1)/C(=C\CCN(C)C)/c1ccccc1CO2
InChI:
InChI=1S/C21H25NO2/c1-22(2)12-5-8-19-18-7-4-3-6-17(18)15-24-21-10-9-16(11-13-23)14-20(19)21/h3-4,6-10,14,23H,5,11-13,15H2,1-2H3/b19-8-
InChIKey:
ZKOHNNRBHUBCOD-UWVJOHFNSA-N

Cite this record

CBID:175880 http://www.chembase.cn/molecule-175880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethan-1-ol
IUPAC Traditional name
2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethanol
Synonyms
(11Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydro-dibenz[b,e]oxepin-2-ethanol
Olopatadine Methanol
CAS Number
113835-76-0
PubChem SID
164231790
PubChem CID
15749405

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O575020 external link Add to cart
PubChem 15749405 external link
Data Source Data ID Price
TRC
O575020 external link Add to cart Please log in.
Data Source Data ID
PubChem 15749405 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.898385  H Acceptors
H Donor LogD (pH = 5.5) -0.07044791 
LogD (pH = 7.4) 1.0289891  Log P 3.3612854 
Molar Refractivity 109.8157 cm3 Polarizability 38.364662 Å3
Polar Surface Area 32.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O575020 external link
Olopatadine (O575000) derivative, with antiallergic activity.

REFERENCES

REFERENCES

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  • • Ohshima, E. et al.: J. Med. Chem. 35, 2074 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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