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Cas Database

Name	(-)-MK 801 Maleate	EINECS	278-614-5
CAS No.	77086-22-7	Density	N/A
PSA	86.63000	LogP	3.19110
Solubility	DMSO: >20 mg/mL	Melting Point	208.5-210°
Formula	C₂₀H₁₉NO₄	Boiling Point	320.3 °C at 760 mmHg
Molecular Weight	337.375	Flash Point	152.6 °C
Transport Information	N/A	Appearance	White Solid
Safety	22-24/25	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	5H-Dibenzo(a,d)cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (+)-, (Z)-2-butenedioate (1:1);5H-Dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (5S)-, (2Z)-2-butenedioate (1:1);Dizocilpina [INN-Spanish];Dizocilpinum [INN-Latin];(+)-10,11-Dihydro-5-methyl-5H-dibenzo(a,d)cyclohepten-5,10-diyldiammonium maleate;MK 801;Dizocilpine maleate;Dizocilpine maleate [USAN];5H-Dibenzo(a,d)cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (5S)-;77086-21-6;5H-Dibenzo[a,d]cyclohepten-5,10-imine,10,11- dihydro-5-methyl-,(5S)-,(2Z)-2-butenedioate (1:1);MK-801;Prestwick_903;(+)-10,11-Dihydro-5-methyl-5H-dibenzo(a,d)cyclohepten-5,10-imine maleate (1:1);(+)-MK-801 MALEATE;(5S,10R)-(+)-5-Methyl-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5,10-imine maleate;(+)-5-Methyl-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5,10-imine (Z)-2-Butenedioate (1:1);(1S,9R)-1-Methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene (2Z)-but-2-enedioate (1:1);(5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene (2Z)-but-2-enedioate (1:1);5H-Dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-5-methyl-, (5S,10R)-, (2Z)-2-butenedioate (1:1);Neurogard;	Article Data	3

(-)-MK 801 Maleate Specification

The (-)-MK 801 Maleate, with the CAS registry number 77086-22-7 and EINECS registry number 278-614-5, has the systematic name of (5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene (2Z)-but-2-enedioate. It is a kind of white solid, and belongs to the product categories of Glutamate receptor and Glutamate. And the molecular formula of the chemical is C₂₀H₁₉NO₄. What's more, while dealing with it, you should not breathe dust and then try to avoid contacting with skin and eyes.

The characteristics of (-)-MK 801 Maleate are as followings: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 3.24 Å²; (7)Flash Point: 152.6 °C; (8)Enthalpy of Vaporization: 56.19 kJ/mol; (9)Boiling Point: 320.3 °C at 760 mmHg; (10)Vapour Pressure: 0.000321 mmHg at 25°C.

Addtionally, the following datas could be converted into the 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-PJGJYSAQBS

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	30mg/kg (30mg/kg)		United States Patent Document. Vol. #5273989,

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