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Dibenz[b,e]oxepin-2-aceticacid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11Z)- (113806-05-6)

Identification
Name:Dibenz[b,e]oxepin-2-aceticacid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11Z)-
Synonyms:Dibenz[b,e]oxepin-2-aceticacid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (Z)-;11-[(Z)-3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-aceticacid;Opatanol;Pataday;Patanol;
CAS:113806-05-6
Molecular Formula: C21H23NO3
Molecular Weight: 337.4122
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/b18-8-;
Molecular Structure: (C21H23NO3) Dibenz[b,e]oxepin-2-aceticacid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (Z)-;11-[(Z)-3-(Dim...
Properties
Density:1.221 g/cm3
Solubility:Insoluble
Appearance:White or off-white crystalline powder
Specification:

The CAS register number of Dibenz[b,e]oxepin-2-aceticacid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11Z)- is 113806-05-6. It also can be called as 11-((Z)-3-(Dimethyl-amino)propylidene)-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid and the IUPAC name about this chemical is 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid. The molecular formula about this chemical is C21H23NO3 and the molecular weight is 337.42. Classification code about this chemical are Analgesics, Analgesics, Non-Narcotic, Anti-Inflammatory Agents, Anti-allergic agents, Anti-inflammatory agents, non-steroidal, Antirheumatic Agents, Histamine Agents, Histamine Antagonists, Histamine H1 Antagonists, Non-Sedating, Histamine H1 antagonists, Neurotransmitter Agents, Peripheral Nervous System Agents and Sensory System Agents.

Physical properties about Dibenz[b,e]oxepin-2-aceticacid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11Z)- are: (1)ACD/LogP: 3.14; (2)ACD/LogD (pH 5.5): 0.63; (3)ACD/LogD (pH 7.4): 0.64; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.71; (7)ACD/KOC (pH 7.4): 3.82; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 38.77Å2; (12)Index of Refraction: 1.64; (13)Molar Refractivity: 99.62 cm3; (14)Molar Volume: 276.2 cm3; (15)Polarizability: 39.49x10-24cm3; (16)Surface Tension: 56 dyne/cm; (17)Enthalpy of Vaporization: 83.86 kJ/mol; (18)Boiling Point: 523 °C at 760 mmHg; (19)Vapour Pressure: 9.11E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)Cc2ccc1OCc3c(C(\c1c2)=C/CCN(C)C)cccc3
(2)InChI: InChI=1/C21H23NO3/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)/b18-8+
(3)InChIKey: JBIMVDZLSHOPLA-QGMBQPNBBL
(4)Std. InChI: InChI=1S/C21H23NO3/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)/b18-8+
(5)Std. InChIKey: JBIMVDZLSHOPLA-QGMBQPNBSA-N

Storage Temperature: Store in original container in a cool dark place.
Usage:An antihistamine and mast cell stabilizer. Used to treat itching associated with allergic conjunctivitis.
Safety Data
 

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