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| CAS No.: | 121917-57-5 |
|---|---|
| Name: | (-)-MK-801 MALEATE |
| Molecular Structure: | |
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| Formula: | C20H19NO4 |
| Molecular Weight: | 337.37 |
| Synonyms: | (-)-MK-801 MALEATE;(5S,10R)-(-)-5-METHYL-10,11-DIHYDRO-5H-DIBENZO[A,D]CYCLOHEPTEN-5,10-IMINE MALEATE;5H-Dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (5R,10S)-, (2Z)-2-butenedioate (1:1) |
| Boiling Point: | 320.3 °C at 760 mmHg |
| Flash Point: | 152.6 °C |
| Appearance: | White solid |
| Safety: | 22-24/25 |
| PSA: | 86.63000 |
| LogP: | 3.19110 |
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Specification
The (-)-MK-801, with CAS registry number 121917-57-5, has the systematic name of (5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene (2E)-but-2-enedioate. This chemical is a kind of white solid. When use this chemical, do not breathe dust and avoid contact with skin and eyes.
Physical properties of (-)-MK-801: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 25.24; (7)ACD/KOC (pH 5.5): 4.46; (8)ACD/KOC (pH 7.4): 227.35; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 3.24 Å2; (13)Flash Point: 152.6 °C; (14)Enthalpy of Vaporization: 56.19 kJ/mol; (15)Boiling Point: 320.3 °C at 760 mmHg; (16)Vapour Pressure: 0.000321 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C\C(=O)O.c1c3c(ccc1)[C@@]4(c2c(cccc2)C[C@H]3N4)C
(2)InChI: InChI=1/C16H15N.C4H4O4/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16;5-3(6)1-2-4(7)8/h2-9,15,17H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16+;/m1./s1
(3)InChIKey: QLTXKCWMEZIHBJ-CXGSIYSVBR
(4)Std. InChI: InChI=1S/C16H15N.C4H4O4/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16;5-3(6)1-2-4(7)8/h2-9,15,17H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16+;/m1./s1
(5)Std. InChIKey: QLTXKCWMEZIHBJ-CXGSIYSVSA-N