Basic information
- Name:
1-Propanamine,3-(10,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-, hydrochloride (1:1)
- Superlist Name:
- Melitracen hydrochloride
- CAS No.:
10563-70-9
- Molecular Structure:
- Formula:
- C21H25N.HCl
- Molecular Weight:
- 327.90
- Synonyms:
- 1-Propanamine,3-(10,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-, hydrochloride (9CI);D9(10H),g-Anthracenepropylamine,N,N,10,10-tetramethyl-, hydrochloride (7CI,8CI);9-(3-Dimethylaminopropylidene)-10,10-dimethyl-9,10-dihydroanthracenehydrochloride;Dixeran;Melixeran;U 24973A;3-[10,10-Dimethyl-9(10H)-anthrylidene]-N,N-dimethylpropylamine hydrochloride;
- EINECS:
- 234-150-5
- Melting Point:
- 245-248 °C
- Boiling Point:
- 399.1 °C at 760 mmHg
- Flash Point:
- 174.4 °C
- Appearance:
- crystalline solid
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Specification
The IUPAC name of Melitracen hydrochloride is 3-(10,10-dimethylanthracen-9-ylidene)-N,N-dimethylpropan-1-amine hydrochloride. With the CAS registry number 10563-70-9, it is also named as 9-(3-Dimethylaminopropylidene)-10,10-dimethyl-9,10-dihydroanthracene hydrochloride. The product's categories are Antidepressant; Amines; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals; Isotope Labeled Compounds. Besides, it is crystalline solid, which can be used as antidepressant. In addition, its molecular formula is C21H25N.HCl and molecular weight is 327.90.
The other characteristics of Melitracen hydrochloride can be summarized as: (1)EINECS: 234-150-5; (2)ACD/LogP: 5.08; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 2.08; (5)ACD/LogD (pH 7.4): 3.31; (6)ACD/BCF (pH 5.5): 4.26; (7)ACD/BCF (pH 7.4): 73.17; (8)ACD/KOC (pH 5.5): 13.81; (9)ACD/KOC (pH 7.4): 237.13; (10)#H bond acceptors: 1; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 3; (13)Polar Surface Area: 3.24 Å2; (14)Flash Point: 174.4 °C; (15)Melting Point: 245-248 °C; (16)Enthalpy of Vaporization: 64.98 kJ/mol; (17)Boiling Point: 399.1 °C at 760 mmHg; (18)Vapour Pressure: 1.4E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.c3ccc2c(/C(c1c(cccc1)C2(C)C)=C\CCN(C)C)c3
(2)InChI: InChI=1/C21H25N.ClH/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;1H
(3)InChIKey: RADLXCPDUXFGFF-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C21H25N.ClH/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;1H
(5)Std. InChIKey: RADLXCPDUXFGFF-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 115mg/kg (115mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 9, Pg. 1799, 1967. | |
| mouse | LD50 | intravenous | 31mg/kg (31mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 9, Pg. 1799, 1967. |
| mouse | LD50 | oral | 315mg/kg (315mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 80, 1972. | |
| mouse | LD50 | subcutaneous | 275mg/kg (275mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 390, 1969. | |
| rat | LD50 | intraperitoneal | 96mg/kg (96mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 80, 1972. | |
| rat | LD50 | oral | 170mg/kg (170mg/kg) | "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 80, 1972. | |
| rat | LD50 | subcutaneous | 760mg/kg (760mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 390, 1969. |