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| CAS No.: | 877399-50-3 |
|---|---|
| Name: | 4-(4-Bromopyrazol-1-yl)piperidine-1-carboxylic acid tert-butyl ester |
| Molecular Structure: | |
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| Formula: | C13H20BrN3O2 |
| Molecular Weight: | 330.225 |
| Synonyms: | 4-(4-Bromopyrazol-1-yl)piperidine-1-carboxylicacid tert-butyl ester; |
| Density: | 1.43 g/cm3 |
| Melting Point: | 77.0 to 81.0 °C |
| Boiling Point: | 411.482 °C at 760 mmHg |
| Flash Point: | 202.657 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 47.36000 |
| LogP: | 3.15550 |
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Specification
The 4-(4-Bromopyrazol-1-yl)piperidine-1-carboxylic acid tert-butyl ester is an organic compound with the formula C13H20BrN3O2. The IUPAC name of this chemical is tert-butyl 4-(4-bromopyrazol-1-yl)piperidine-1-carboxylate. With the CAS registry number 877399-50-3, it is also named as 1-piperidinecarboxylic acid, 4-(4-bromo-1H-pyrazol-1-yl)-, 1,1-dimethylethyl ester. The product's category is API Intermediates.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.998; (4)ACD/LogD (pH 7.4): 1.998; (5)ACD/BCF (pH 5.5): 19.417; (6)ACD/BCF (pH 7.4): 19.417; (7)ACD/KOC (pH 5.5): 290.864; (8)ACD/KOC (pH 7.4): 290.872; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.594; (13)Molar Refractivity: 78.1 cm3; (14)Molar Volume: 230.305 cm3; (15)Polarizability: 30.961×10-24 cm3; (16)Surface Tension: 44.671 dyne/cm; (17)Flash Point: 202.657 °C; (18)Enthalpy of Vaporization: 66.397 kJ/mol; (19)Boiling Point: 411.482 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C; (21)Rotatable Bond Count: 3; (22)Exact Mass: 329.07389; (23)MonoIsotopic Mass: 329.07389; (24)Topological Polar Surface Area: 47.4; (25)Heavy Atom Count: 19; (26)Complexity: 324.
People can use the following data to convert to the molecule structure.
1. SMILES:CC(C)(C)OC(=O)N1CCC(CC1)n2cc(cn2)Br
2. InChI:InChI=1/C13H20BrN3O2/c1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17/h8-9,11H,4-7H2,1-3H3