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| CAS No.: | 14976-57-9 |
|---|---|
| Name: | Clemastine fumarate |
| Molecular Structure: | |
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| Formula: | C21H26ClNO.C4H4O4 |
| Molecular Weight: | 459.97 |
| Synonyms: | Mecloprodine;Piloral;Reconin;Tavegil;Tavegyl;Tavist;Telgin;Telgin G;Trabest;Xolamin;Pyrrolidine,2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methyl-, [R-(R*,R*)]-,(E)-2-butenedioate (1:1);(+)-2-[2-[(p-Chloro-a-methyl-a-phenylbenzyl)oxy]ethyl]-1-methylpyrrolidine fumarate; |
| EINECS: | 239-055-2 |
| Density: | 1.097 g/cm3 |
| Melting Point: | 177-179 °C |
| Boiling Point: | 425.2 °C at 760 mmHg |
| Flash Point: | 211 °C |
| Solubility: | slightly soluble in methanol, very slightly soluble in chloroform and water |
| Appearance: | White crystalline powder |
| PSA: | 87.07000 |
| LogP: | 4.75410 |
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Specification
The IUPAC name of Fuluminol is (E)-but-2-enedioic acid;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine. With the CAS registry number 14976-57-9, it is also named as Clemastine fumarate. The product's categories are Histaminergics; Antagonists; Neurotransmitters. It is white crystalline powder which is slightly soluble in methanol, very slightly soluble in chloroform and water. Additionally, this chemical should be sealed in the container and avoided direct sunshine.
The other characteristics of Fuluminol can be summarized as: (1)ACD/LogP: 5.69; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 3.04; (5)ACD/BCF (pH 5.5): 10.07; (6)ACD/BCF (pH 7.4): 28.05; (7)ACD/KOC (pH 5.5): 24.07; (8)ACD/KOC (pH 7.4): 67.03; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Flash Point: 211 °C; (13)Enthalpy of Vaporization: 67.99 kJ/mol; (14)Boiling Point: 425.2 °C at 760 mmHg; (15)Vapour Pressure: 1.94E-07 mmHg at 25°C; (16)Rotatable Bond Count: 8; (17)Exact Mass: 459.181251; (18)MonoIsotopic Mass: 459.181251; (19)Topological Polar Surface Area: 87.1; (20)Heavy Atom Count: 32; (21)Complexity: 495.
Uses of Fuluminol: It is a histamine H1 antagonist used as the hydrogen fumarate in hay fever, rhinitis, allergic skin conditions, and pruritus. It causes drowsiness.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)\C=C\C(=O)O.Clc1ccc(cc1)[C@](OCC[C@@H]2N(C)CCC2)(c3ccccc3)C
2. InChI:InChI=1/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intravenous | > 50mg/kg (50mg/kg) | BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) GASTROINTESTINAL: NAUSEA OR VOMITING | Bollettino Chimico Farmaceutico. Vol. 106, Pg. 467, 1967. |
| dog | LD50 | oral | 175mg/kg (175mg/kg) | BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) GASTROINTESTINAL: NAUSEA OR VOMITING | Bollettino Chimico Farmaceutico. Vol. 106, Pg. 467, 1967. |
| mouse | LD50 | intravenous | 43mg/kg (43mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Bollettino Chimico Farmaceutico. Vol. 106, Pg. 467, 1967. |
| mouse | LD50 | oral | 730mg/kg (730mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Bollettino Chimico Farmaceutico. Vol. 106, Pg. 467, 1967. |
| rabbit | LD50 | intravenous | 19mg/kg (19mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: EXCITEMENT | Bollettino Chimico Farmaceutico. Vol. 106, Pg. 467, 1967. |
| rabbit | LD50 | oral | 1gm/kg (1000mg/kg) | Drugs in Japan Vol. 6, Pg. 230, 1982. | |
| rat | LD50 | intravenous | 82mg/kg (82mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Bollettino Chimico Farmaceutico. Vol. 106, Pg. 467, 1967. |
| rat | LD50 | oral | 3550mg/kg (3550mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Bollettino Chimico Farmaceutico. Vol. 106, Pg. 467, 1967. |