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| CAS No.: | 108554-34-3 |
|---|---|
| Name: | 4-Oxo-piperidine-3-carboxylic acid methyl ester |
| Molecular Structure: | |
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| Formula: | C7H11NO3 |
| Molecular Weight: | 157.169 |
| Synonyms: | 4-Oxopiperidine-3-carboxylic acid methyl ester;Methyl 4-piperidone-3-carboxylate; |
| Density: | 1.15 g/cm3 |
| Boiling Point: | 249.4 °C at 760 mmHg |
| Flash Point: | 104.6 °C |
| PSA: | 55.40000 |
| LogP: | -0.33320 |
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- Total:28 Page 1 of 1 1
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Specification
This chemical is called 4-Oxo-piperidine-3-carboxylic acid methyl ester, and its systematic name is Methyl 4-oxopiperidine-3-carboxylate. With the molecular formula of C7H11NO3, its molecular weight is 157.17. The CAS registry number of the chemical is 108554-34-3. Additionally, its product category is Pharmacetical.
Other characteristics of 4-Oxo-piperidine-3-carboxylic acid methyl ester can be summarised as followings: (1)ACD/LogP: -0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.76; (4)ACD/LogD (pH 7.4): -1.08; (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): 3.64; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 37.48 cm3; (15)Molar Volume: 136.5 cm3; (16)Polarizability: 14.86×10-24cm3; (17)Surface Tension: 37.3 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 104.6 °C; (20)Enthalpy of Vaporization: 48.66 kJ/mol; (21)Boiling Point: 249.4 °C at 760 mmHg; (22)Vapour Pressure: 0.023 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C1CCNCC1C(=O)OC
2.InChI: InChI=1/C7H11NO3/c1-11-7(10)5-4-8-3-2-6(5)9/h5,8H,2-4H2,1H3
3.InChIKey: XBNGBGYWMXBQRX-UHFFFAOYAT
4.Std. InChI: InChI=1S/C7H11NO3/c1-11-7(10)5-4-8-3-2-6(5)9/h5,8H,2-4H2,1H3
5.Std. InChIKey: XBNGBGYWMXBQRX-UHFFFAOYSA-N