Name: Melitracen
SKU: 5118-29-6

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Basic Information

Molecular Structure:
CAS No.:	5118-29-6
Name:	Melitracen
Article Data:	4

Formula:	C₂₁H₂₅N
Molecular Weight:	291.436
Synonyms:	D9(10H),g-Anthracenepropylamine,N,N,10,10-tetramethyl- (7CI,8CI);9,10-Dihydro-10,10-dimethyl-9-(3-dimethylaminopropylidene)anthracene;9-(3-Dimethylaminopropylidene)-10,10-dimethyl-9,10-dihydroanthracene;Adaptol;Melitracen;Melitracene;N 7001;N,N-Dimethyl-3-(10,10-dimethyl-9(10H)-anthrylidene)propylamine;Thymeol;Trausabun;U-24973;
EINECS:	225-858-5
Density:	1.047 g/cm³
Boiling Point:	399.096 °C at 760 mmHg
Flash Point:	174.44 °C
PSA:	3.24000
LogP:	4.70930

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Specification

The Melitracen, with the CAS registry number 5118-29-6, is also known as N,N-Dimethyl-3-(10,10-dimethyl-9(10H)-anthrylidene)propylamine. Its EINECS number is 225-858-5. This chemical's molecular formula is C₂₁H₂₅N and molecular weight is 291.43. What's more, its systematic name is 3-(10,10-Dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-1-propanamine. Its classification codes are: (1)Antidepressive Agents; (2)Antidepressive Agents, Tricyclic; (3)Central Nervous System Agents; (4)Drug / Therapeutic Agent; (5)Psychotropic Drugs.

Physical properties of Melitracen are: (1)ACD/LogP: 5.162; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 3.40; (5)ACD/BCF (pH 5.5): 4.96; (6)ACD/BCF (pH 7.4): 85.11; (7)ACD/KOC (pH 5.5): 15.39; (8)ACD/KOC (pH 7.4): 264.22; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 3.24 Å²; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 96.23 cm³; (15)Molar Volume: 278.47 cm³; (16)Polarizability: 38.149×10^-24cm³; (17)Surface Tension: 42.6 dyne/cm; (18)Density: 1.047 g/cm³; (19)Flash Point: 174.44 °C; (20)Enthalpy of Vaporization: 64.977 kJ/mol; (21)Boiling Point: 399.096 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c3ccc2c(/C(c1c(cccc1)C2(C)C)=C/CCN(C)C)c3
(2)Std. InChI: InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3
(3)Std. InChIKey: GWWLWDURRGNSRS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	131mg/kg (131mg/kg)	Farmaco, Edizione Pratica. Vol. 25, Pg. 519, 1970.
mouse	LD50	intravenous	52mg/kg (52mg/kg)	Farmaco, Edizione Pratica. Vol. 25, Pg. 519, 1970.
mouse	LD50	oral	315mg/kg (315mg/kg)	Farmaco, Edizione Pratica. Vol. 25, Pg. 519, 1970.
rat	LD50	intraperitoneal	96mg/kg (96mg/kg)	Farmaco, Edizione Pratica. Vol. 25, Pg. 519, 1970.
rat	LD50	oral	170mg/kg (170mg/kg)	Farmaco, Edizione Pratica. Vol. 25, Pg. 519, 1970.