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| CAS No.: | 99777-81-8 |
|---|---|
| Name: | TROXIPIDE |
| Molecular Structure: | |
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| Formula: | C15H22N2O4 |
| Molecular Weight: | 531.60100 |
| Synonyms: | Boc-wld-NH2;Boc-trp-leu-asp;n-(tert-butoxycarbonyl)-l-tryptophyl-3-methyl-l-valyl-d-asparagine;Boc-trp-leu-asp-NH2; |
| Melting Point: | 179-181.5° |
| PSA: | 192.71000 |
| LogP: | 3.45240 |
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Specification
The Benzamide,3,4,5-trimethoxy-N-3-piperidinyl-, with the CAS registry number 99777-81-8, is also known as (±)-3,4,5-Trimethoxy-N-3-piperidinylbenzamide. This chemical's molecular formula is C15H22N2O4 and molecular weight is 294.35. Its systematic name is called 3,4,5-trimethoxy-N-(piperidin-3-yl)benzamide.
Physical properties of Benzamide,3,4,5-trimethoxy-N-3-piperidinyl-: (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.
Preparation: this chemical can be prepared by 3,4,5-Trimethoxybenzoyl chloride and 3-Amino-N-benzyl piperidine. The yield is about 72.3%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC1CCCNC1)c2cc(OC)c(OC)c(OC)c2
(2)InChI: InChI=1/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-UHFFFAOYAZ