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| CAS No.: | 201809-22-5 |
|---|---|
| Name: | 4-(5-CARBOXY-PYRIDIN-2-YL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER |
| Molecular Structure: | |
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| Formula: | C15H21N3O4 |
| Molecular Weight: | 307.349 |
| Synonyms: | 6-[4-(tert-Butoxycarbonyl)piperazin-1-yl]nicotinicacid;6-[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylicacid;6-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)nicotinic acid;4-(5-Carboxy-pyridin-2-yl)-piperazine-1-carboxylic acid tert-butyl ester; |
| Density: | 1.25 g/cm3 |
| Melting Point: | 298 °C |
| Boiling Point: | 497.4 °C at 760 mmHg |
| Flash Point: | 254.6 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22 |
| Safety: | 24/25-36/37 |
| PSA: | 82.97000 |
| LogP: | 1.83980 |
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Specification
The CAS register number of 1-Piperazinecarboxylicacid, 4-(5-carboxy-2-pyridinyl)-, 1-(1,1-dimethylethyl) ester is 201809-22-5. It also can be called as 4-(5-Carboxy-pyridin-2-yl)-piperazine-1-carboxylic acid tert-butyl ester and the systematic name about this chemical is 6-[4-(tert-butoxycarbonyl)piperazin-1-yl]pyridine-3-carboxylic acid. The molecular formula about this chemical is C15H21N3O4 and the molecular weight is 307.34.
Physical properties about 1-Piperazinecarboxylicacid, 4-(5-carboxy-2-pyridinyl)-, 1-(1,1-dimethylethyl) ester are: (1)ACD/LogP: 0.76; (2)ACD/LogD (pH 5.5): -1.7; (3)ACD/LogD (pH 7.4): -1.78; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 71.97Å2; (12)Index of Refraction: 1.563; (13)Molar Refractivity: 79.86 cm3; (14)Molar Volume: 245.6 cm3; (15)Polarizability: 31.65x10-24cm3; (16)Surface Tension: 53.7 dyne/cm; (17)Flash Point: 254.6 °C; (18)Enthalpy of Vaporization: 80.61 kJ/mol; (19)Boiling Point: 497.4 °C at 760 mmHg; (20)Vapour Pressure: 1.03E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2CCN(c1ncc(C(=O)O)cc1)CC2
(2)InChI: InChI=1/C15H21N3O4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20)
(3)InChIKey: PWYGTZUOLAGDNK-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C15H21N3O4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20)
(5)Std. InChIKey: PWYGTZUOLAGDNK-UHFFFAOYSA-N