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Asenapine maleate

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Asenapine maleate

EINECS 288-064-8
CAS No. 85650-56-2 Density N/A
PSA 87.07000 LogP 3.90820
Solubility N/A Melting Point 141-145°
Formula C21H20ClNO5 Boiling Point 357.9 °C at 760 mmHg
Molecular Weight 401.847 Flash Point 170.2 °C
Transport Information N/A Appearance N/A
Safety 26-60-61 Risk Codes 22-36/37/38-50/53
Molecular Structure Molecular Structure of 85650-56-2 (Asenapine Maleate) Hazard Symbols HarmfulXn, DangerousN

trans-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrrole maleate;1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole,5- chloro-2,3,3a,12b-tetrahydro-2-methyl-,(3aR,12bR)-rel-,(2Z)-2-butenedioate (1:1);(3aRS,12bRS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole (2Z)-2-butenedioate (1:1);1H-Dibenz(2,3:6,7)oxepino(4,5-c)pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-,(3aR,12bR)-rel-, (2Z)-2-butenedioate (1:1);Asenapine maleate;

Article Data 11

Asenapine maleate Specification

The systematic name of Asenapine maleate is (3aS,12bS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole (2Z)-but-2-enedioate. With the CAS registry number 85650-56-2, it is also named as trans-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrrole maleate. The classification code is Treatment of psychosis (dopamine/serotonin antagonist and histamine H1 and alpha 1 and alpha 2 adrenergic receptors).

The other characteristics of Asenapine maleate can be summarized as: (1)ACD/LogP: 4.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 9.54; (7)ACD/KOC (pH 5.5): 4.7; (8)ACD/KOC (pH 7.4): 45.26; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Flash Point: 170.2 °C; (13)Enthalpy of Vaporization: 60.33 kJ/mol; (14)Boiling Point: 357.9 °C at 760 mmHg; (15)Vapour Pressure: 2.65E-05 mmHg at 25°C; (16)Rotatable Bond Count: 2; (17)Exact Mass: 401.103; (18)MonoIsotopic Mass: 401.103; (19)Topological Polar Surface Area: 87.1; (20)Heavy Atom Count: 28; (21)Complexity: 482.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. Besides, it is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. This material and its container must be disposed of as hazardous waste. So people should avoid release it to the environment. Refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(O)\C=C/C(=O)O.Clc4cc2c(Oc1c(cccc1)[C@H]3CN(C[C@H]23)C)cc4
2. InChI:InChI=1/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-;/m1./s1

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