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| CAS No.: | 104-31-4 |
|---|---|
| Name: | Benzonatate |
| Molecular Structure: | |
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| Formula: | C30H53NO11 |
| Molecular Weight: | 603.75 |
| Synonyms: | Benzoicacid, p-(butylamino)-, 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylester (8CI);Benzoic acid, p-(butylamino)-, ester with2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-ol (6CI,7CI);Benzononantin;Benzononatine;Exangit;KM 65;Tesalon;Tessalin;Tessalon;Tessalon-Ciba;Ventussin;Ventussin-Loz; |
| EINECS: | 203-194-7 |
| Density: | 1.096 g/cm3 |
| Boiling Point: | 649 °C at 760 mmHg |
| Flash Point: | 346.3 °C |
| Appearance: | pale yellow oily liquid |
| Hazard Symbols: |
 Xi
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| PSA: | 121.40000 |
| LogP: | 2.90760 |
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Specification
The Benzonatate is an organic compound with the formula C30H53NO11. The IUPAC name of this chemical is 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-(butylamino)benzoate. With the CAS registry number 104-31-4, it is also named as 4-(Butylamino)benzoic Acid 3,6,9,12,15,18,21,24,27-Nonaoxaoctacos-1-yl Ester. The product's categories are Chemical Amines; Amines; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is a potent antitussive, which is employed to reduce coughing in various respiratory conditions such as asthma, bronchitis, emphysema, influenza, and pneumonia. It has been used in small doses as a topical anesthetic for mouth or pharyngeal pain.
Physical properties about Benzonatate are: (1)ACD/LogP: 0.48; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.48; (4)ACD/LogD (pH 7.4): 0.48; (5)ACD/BCF (pH 5.5): 1.37; (6)ACD/BCF (pH 7.4): 1.37; (7)ACD/KOC (pH 5.5): 43.49; (8)ACD/KOC (pH 7.4): 43.51; (9)#H bond acceptors: 12; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 33; (12)Polar Surface Area: 112.61 Å2; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 160.63 cm3; (15)Molar Volume: 550.6 cm3; (16)Polarizability: 63.67×10-24cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.096 g/cm3; (19)Flash Point: 346.3 °C; (20)Enthalpy of Vaporization: 95.67 kJ/mol; (21)Boiling Point: 649 °C at 760 mmHg; (22)Vapour Pressure: 9.98E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1ccc(NCCCC)cc1
(2)InChI: InChI=1/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3
(3)InChIKey: MAFMQEKGGFWBAB-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3
(5)Std. InChIKey: MAFMQEKGGFWBAB-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LD50 | intravenous | 4mg/kg (4mg/kg) | Schweizerische Medizinische Wochenschrift. Vol. 86, Pg. 94, 1956. | |
| dog | LD50 | subcutaneous | 217mg/kg (217mg/kg) | Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 54, Pg. 688, 1958. | |
| guinea pig | LD50 | intravenous | 4400ug/kg (4.4mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 7, Pg. 739, 1957. | |
| man | TDLo | oral | 51mg/kg (51mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: OTHER CHANGES | Journal of Toxicology, Clinical Toxicology. Vol. 36, Pg. 713, 1998. |
| mouse | LD50 | intravenous | 9mg/kg (9mg/kg) | Helvetica Physiologia et Pharmacologica Acta. Vol. 15, Pg. 55, 1957. | |
| mouse | LD50 | oral | 400mg/kg (400mg/kg) | Schweizerische Medizinische Wochenschrift. Vol. 86, Pg. 94, 1956. | |
| mouse | LD50 | subcutaneous | 100mg/kg (100mg/kg) | Chemical and Pharmaceutical Bulletin. Vol. 7, Pg. 372, 1959. | |
| rabbit | LD50 | intravenous | 5mg/kg (5mg/kg) | Schweizerische Medizinische Wochenschrift. Vol. 86, Pg. 94, 1956. | |
| rabbit | LD50 | subcutaneous | 200mg/kg (200mg/kg) | Schweizerische Medizinische Wochenschrift. Vol. 86, Pg. 94, 1956. |