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| CAS No.: | 30751-05-4 |
|---|---|
| Name: | Troxipide |
| Molecular Structure: | |
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| Formula: | C15H22N2O4 |
| Molecular Weight: | 294.351 |
| Synonyms: | Benzamide,3,4,5-trimethoxy-N-3-piperidyl- (8CI);3-(3,4,5-Trimethoxybenzamido)piperidine;KU 54;3,4,5-Trimethoxy-N-(piperidin-3-yl)benzamide;3,4,5-Tris(methyloxy)-N-piperidin-3-ylbenzamide;BRN 0493078;SMR000466385;AC1L1KPB; |
| EINECS: | 805-913-5 |
| Density: | 1.18 g/cm3 |
| Melting Point: | 179-182oC |
| Boiling Point: | 407.5 °C at 760 mmHg |
| Flash Point: | 200.3 °C |
| Appearance: | white powder |
| PSA: | 68.82000 |
| LogP: | 1.91390 |
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Specification
The Troxipide with CAS registry number of 30751-05-4 is also known as Benzamide, 3,4,5-trimethoxy-N-3-piperidinyl-. The IUPAC name is 3,4,5-Trimethoxy-N-piperidin-3-ylbenzamide. In addition, the formula is C15H22N2O4 and the molecular weight is 294.35. This chemical can be used as antacids and anti-ulcer drugs.
Physical properties about Troxipide are: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.82; (4)ACD/LogD (pH 7.4): -1.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5 ; (12)Index of Refraction: 1.546; (13)Molar Refractivity: 78.98 cm3; (14)Molar Volume: 249.1 cm3; (15)Surface Tension: 46.3 dyne/cm; (16)Density: 1.18 g/cm3; (17)Flash Point: 200.3 °C; (18)Enthalpy of Vaporization: 65.94 kJ/mol; (19)Boiling Point: 407.5 °C at 760 mmHg; (20)Vapour Pressure: 7.51E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC2CCCNC2
2. InChI: InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-
6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)
3. InChIKey: YSIITVVESCNIPR-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 690mg/kg (690mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Kiso to Rinsho. Clinical Report. Vol. 12, Pg. 3422, 1978. |
| mouse | LD50 | intraperitoneal | 300mg/kg (300mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Kiso to Rinsho. Clinical Report. Vol. 12, Pg. 3422, 1978. |
| mouse | LD50 | intravenous | 100mg/kg (100mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Kiso to Rinsho. Clinical Report. Vol. 12, Pg. 3422, 1978. |
| mouse | LD50 | oral | 2gm/kg (2000mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 485, 1980. |
| mouse | LD50 | subcutaneous | 1550mg/kg (1550mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Kiso to Rinsho. Clinical Report. Vol. 12, Pg. 3422, 1978. |
| rat | LD50 | intraperitoneal | 340mg/kg (340mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Kiso to Rinsho. Clinical Report. Vol. 12, Pg. 3422, 1978. |
| rat | LD50 | oral | 2100mg/kg (2100mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 485, 1980. |
| rat | LD50 | subcutaneous | 4150mg/kg (4150mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 485, 1980. |