Name: 4-[4-(tert-Butoxycarbonyl)piperazino]benzoic acid
SKU: 162046-66-4

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Basic Information

Molecular Structure:
CAS No.:	162046-66-4
Name:	4-[4-(tert-Butoxycarbonyl)piperazino]benzoic acid
Article Data:	16

Formula:	C₁₆H₂₂N₂O₄
Molecular Weight:	306.362
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;
Density:	1.213 g/cm³
Melting Point:	50 °C
Boiling Point:	476.9 °C at 760 mmHg
Flash Point:	242.2 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	22-26-36/37/39
PSA:	70.08000
LogP:	2.44480

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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