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| CAS No.: | 72996-78-2 |
|---|---|
| Name: | methyl 4-[(propionyl)phenylamino]piperidine-4-carboxylate |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C16H22N2O3 |
| Molecular Weight: | 290.362 |
| Synonyms: | Norcarfentanil;methyl 4-[phenyl(propanoyl)amino]piperidine-4-carboxylate;Methyl 4-((propionyl)phenylamino)piperidine-4-carboxylate; |
| EINECS: | 277-193-5 |
| Density: | 1.151 g/cm3 |
| Melting Point: | 40-43°C |
| Boiling Point: | 408.8 °C at 760 mmHg |
| Flash Point: | 201.1 °C |
| PSA: | 58.64000 |
| LogP: | 2.05360 |
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Specification
The Norcarfentanil, with the CAS registry number 72996-78-2, is also known as Methyl 4-((propionyl)phenylamino)piperidine-4-carboxylate. Its EINECS number is 277-193-5. This chemical's molecular formula is C16H22N2O3 and molecular weight is 290.36. What's more, its systematic name is methyl 4-[phenyl(propanoyl)amino]piperidine-4-carboxylate.
Physical properties of Norcarfentanil are: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.99; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.2; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 21.89; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 49.85 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 80.48 cm3; (15)Molar Volume: 252.1 cm3; (16)Polarizability: 31.9×10-24 cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.151 g/cm3; (19)Flash Point: 201.1 °C; (20)Enthalpy of Vaporization: 66.09 kJ/mol; (21)Boiling Point: 408.8 °C at 760 mmHg; (22)Vapour Pressure: 6.8E-07 mmHg at 25°C.
Uses of Norcarfentanil: it can be used to produce 4-(phenyl-propionyl-amino)-1-(2-pyrrol-1-yl-ethyl)-piperidine-4-carboxylic acid methyl ester by heating. It will need reagents Na2CO3, NaI and solvent acetonitrile. The yield is about 44%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(N(c1ccccc1)C2(C(=O)OC)CCNCC2)CC
(2)InChI: InChI=1/C16H22N2O3/c1-3-14(19)18(13-7-5-4-6-8-13)16(15(20)21-2)9-11-17-12-10-16/h4-8,17H,3,9-12H2,1-2H3
(3)InChIKey: HFNFODVRYCEIQL-UHFFFAOYAX