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| CAS No.: | 78056-60-7 |
|---|---|
| Name: | N-Acetylpiperidine-4-acetic acid |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C9H15NO3 |
| Molecular Weight: | 185.223 |
| Synonyms: | 1-acetyl-4-piperidineacetic acid; (n-acetylpiperidin-4-yl)acetic acid; n-acetylpiperidine-4-acetic acid |
| Density: | 1.15 g/cm3 |
| Boiling Point: | 389.6 °C at 760 mmHg |
| Flash Point: | 189.4 °C |
| PSA: | 57.61000 |
| LogP: | 0.65750 |
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Specification
The 4-Piperidineacetic acid, 1-acetyl-, with the CAS registry number 78056-60-7, is also known as 2-(1-acetyl-4-piperidyl)acetic acid. Its molecular formula is C9H15NO3 and its molecular weight is 185.22. Additionally, its systematic name is (1-acetylpiperidin-4-yl)acetic acid.
Other characteristics of the 4-Piperidineacetic acid, 1-acetyl- can be summarised as followings: (1)ACD/LogP: -0.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.84; (4)ACD/LogD (pH 7.4): -2.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.46; (8)ACD/KOC (pH 7.4): 1; (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: 1.492; (14)Molar Refractivity: 46.72 cm3; (15)Molar Volume: 160.9 cm3; (16)Polarizability: 18.52×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 189.4 °C; (20)Enthalpy of Vaporization: 70.13 kJ/mol; (21)Boiling Point: 389.6 °C at 760 mmHg; (22)Vapour Pressure: 3.75E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(N1CCC(CC(=O)O)CC1)C
2.InChI: InChI=1/C9H15NO3/c1-7(11)10-4-2-8(3-5-10)6-9(12)13/h8H,2-6H2,1H3,(H,12,13)
3.InChIKey: SPNAWRHVQZEFHH-UHFFFAOYAK