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| CAS No.: | 51052-78-9 |
|---|---|
| Name: | 4-PIPERIDINEACETIC ACID HYDROCHLORIDE |
| Molecular Structure: | |
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| Formula: | C7H13NO2 |
| Molecular Weight: | 143.186 |
| Synonyms: | 2-(Piperidin-4-yl)aceticacid;4-Piperidylacetic acid;Piperidin-4-ylacetic acid;2-(4-piperidyl)acetic acid;2-(piperidin-4yl)acetic acid; |
| Density: | 1.063 g/cm3 |
| Melting Point: | 237-238 °C (decomp) |
| Boiling Point: | 286.818 °C at 760 mmHg |
| Flash Point: | 127.263 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38-41-37/38 |
| Safety: | 26-36-39 |
| PSA: | 49.33000 |
| LogP: | 0.78950 |
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Specification
The 4-Piperidineacetic acid, with the CAS registry number 51052-78-9, has the systematic name of piperidin-4-ylacetic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H13NO2.
The characteristics of 4-Piperidineacetic acid are as followings: (1)ACD/LogP: 0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 49.33 Å2; (11)Index of Refraction: 1.466; (12)Molar Refractivity: 37.298 cm3; (13)Molar Volume: 134.685 cm3; (14)Polarizability: 14.786×10-24cm3; (15)Surface Tension: 40.106 dyne/cm; (16)Density: 1.063 g/cm3; (17)Flash Point: 127.263 °C; (18)Enthalpy of Vaporization: 57.87 kJ/mol; (19)Boiling Point: 286.818 °C at 760 mmHg; (20)Vapour Pressure: 0.001 mmHg at 25°C.
Preparation of 4-Piperidineacetic acid: This chemical can be prepared by pyridin-4-yl-acetic acid. The reaction will need reagent H2, catalyst PtO2, and the menstruum H2O and acetic acid. The reaction time is 72 hours and pressure 2844.3 Pa, and the yield is about 87%.
Uses of 4-Piperidineacetic acid: It can react with di(tert-butyl) carbonate to produce 4-carboxymethyl-piperidine-1-carboxylic acid tert-butyl ester. This reaction will need reagent NaOH, and the menstruum dioxane. And the yield is about 95%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C1CNCCC1CC(=O)O
(2)InChI: InChI=1/C7H13NO2/c9-7(10)5-6-1-3-8-4-2-6/h6,8H,1-5H2,(H,9,10)
(3)InChIKey: YFNOTMRKVGZZNF-UHFFFAOYAU