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4-[4-(tert-Butoxycarbonyl)piperazino]benzoic acid

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Name

4-[4-(tert-Butoxycarbonyl)piperazino]benzoic acid

EINECS N/A
CAS No. 162046-66-4 Density 1.213 g/cm3
PSA 70.08000 LogP 2.44480
Solubility N/A Melting Point 50 °C
Formula C16H22N2O4 Boiling Point 476.9 °C at 760 mmHg
Molecular Weight 306.362 Flash Point 242.2 °C
Transport Information N/A Appearance N/A
Safety 22-26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 162046-66-4 (4-[4-(tert-Butoxycarbonyl)piperazino]benzoic acid) Hazard Symbols HarmfulXn
Synonyms

4-(4-Carboxyphenyl)piperazine-1-carboxylicAcid tert-Butyl Ester;4-[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoicacid;tert-Butyl 4-(4-carboxyphenyl)-1-piperazinecarboxylate;

Article Data 16

4-[4-(tert-Butoxycarbonyl)piperazino]benzoic acid Specification

The 4-[4-(tert-Butoxycarbonyl)piperazino]benzoic acid, with the CAS registry number 162046-66-4, is also known as 4-(4-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)benzoic acid. It belongs to the product categories of API Intermediates; Piperazines. This chemical's molecular formula is C16H22N2O4 and molecular weight is 306.36. What's more, its IUPAC name is called 4-[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.

Physical properties about 4-[4-(tert-Butoxycarbonyl)piperazino]benzoic acid are: (1)ACD/LogP: 1.933; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.30; (4)ACD/LogD (pH 7.4): -0.41; (5)ACD/BCF (pH 5.5): 4.03; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 62.30; (8)ACD/KOC (pH 7.4): 1.22; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 70.08 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 81.769 cm3; (15)Molar Volume: 252.474 cm3; (16)Polarizability: 32.416×10-24cm3; (17)Surface Tension: 49.492 dyne/cm; (18)Density: 1.213 g/cm3; (19)Flash Point: 242.231 °C; (20)Enthalpy of Vaporization: 78.029 kJ/mol; (21)Boiling Point: 476.917 °C at 760 mmHg; (22) Vapour Pressure: 0 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system. It may cause damage to health by inhalation, in contacting with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N2CCN(c1ccc(C(=O)O)cc1)CC2
(2) InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-8-17(9-11-18)13-6-4-12(5-7-13)14(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)
(3) InChIKey: BEDWYXZFIYMEJG-UHFFFAOYSA-N

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