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| CAS No.: | 85650-56-2 |
|---|---|
| Name: | Asenapine Maleate |
| Molecular Structure: | |
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|
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| Formula: | C21H20ClNO5 |
| Molecular Weight: | 401.847 |
| Synonyms: | 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; |
| EINECS: | 288-064-8 |
| Melting Point: | 141-145° |
| Boiling Point: | 357.9 °C at 760 mmHg |
| Flash Point: | 170.2 °C |
| Hazard Symbols: |
 Xn,  N
|
| Risk Codes: | 22-36/37/38-50/53 |
| Safety: | 26-60-61 |
| PSA: | 87.07000 |
| LogP: | 3.90820 |
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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
3. InChIKey:GMDCDXMAFMEDAG-CHHFXETEBC