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CAS No.: | 174855-57-3 |
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Name: | 4-(2-FORMYLPHENYL)PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C16H22N2O3 |
Molecular Weight: | 290.362 |
Synonyms: | 1,1-Dimethylethyl4-(2-formylphenyl)piperazine-1-carboxylate;2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzaldehyde;4-(2-Formylphenyl)-1-piperazinecarboxylic acid 1,1-dimethylethyl ester;tert-Butyl 4-(2-formylphenyl)piperazine-1-carboxylate; |
Density: | 1.154 g/cm3 |
Melting Point: | 86-90 °C |
Boiling Point: | 425.3 °C at 760 mmHg |
Flash Point: | 211 °C |
Appearance: | Solid |
Hazard Symbols: | T |
Risk Codes: | 25-43 |
Safety: | 36/37-45 |
Transport Information: | UN 2811 |
PSA: | 49.85000 |
LogP: | 2.55910 |
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The 1-Boc-4-(2-formylphenyl)piperazine with the CAS number 174855-57-3 is also called 1-Piperazinecarboxylicacid, 4-(2-formylphenyl)-, 1,1-dimethylethyl ester. The systematic name is tert-butyl 4-(2-formylphenyl)piperazine-1-carboxylate. Its molecular formula is C16H22N2O3. The product category is piperazines.
The properties of the 1-Boc-4-(2-formylphenyl)piperazine are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.65; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 10.32; (6)ACD/BCF (pH 7.4): 11.1; (7)ACD/KOC (pH 5.5): 181.15; (8)ACD/KOC (pH 7.4): 194.82; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 49.85 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 81.59 cm3; (15)Molar Volume: 251.6 cm3; (16)Polarizability: 32.34×10-24cm3; (17)Surface Tension: 46.3 dyne/cm; (18)Enthalpy of Vaporization: 68 kJ/mol; (19)Vapour Pressure: 1.93×10-7 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is toxic if swallowed and may cause sensitization by skin contact. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing and gloves. Then in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2CCN(c1c(cccc1)C=O)CC2
(2)InChI: InChI=1/C16H22N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-19/h4-7,12H,8-11H2,1-3H3
(3)InChIKey: FGJACYJASSSXNJ-UHFFFAOYAN