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1-Piperazinecarboxylicacid, 4-(2-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester

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Name

1-Piperazinecarboxylicacid, 4-(2-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester

EINECS N/A
CAS No. 444582-90-5 Density 1.213 g/cm3
PSA 70.08000 LogP 2.44480
Solubility N/A Melting Point 165 °C
Formula C16H22N2O4 Boiling Point 458.9 °C at 760 mmHg
Molecular Weight 306.362 Flash Point 231.4 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 444582-90-5 (1-BOC-4-(2-CARBOXYPHENYL)PIPERAZINE) Hazard Symbols IrritantXi
Synonyms

1-(2-Carboxyphenyl)-4-Boc piperazine;

Article Data 3

1-Piperazinecarboxylicacid, 4-(2-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester Specification

The 1-Piperazinecarboxylicacid, 4-(2-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester, with the CAS registry number 444582-90-5, is also known as 1-(2-Carboxyphenyl)-4-Boc piperazine. This chemical's molecular formula is C16H22N2O4 and molecular weight is 306.157957. Its IUPAC name is called 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.

Physical properties of 1-Piperazinecarboxylicacid, 4-(2-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester: (1)ACD/LogP: 1.93; (2)ACD/LogD (pH 5.5): 0.06; (3)ACD/LogD (pH 7.4): -1.02; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.63; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.561; (12)Molar Refractivity: 81.76 cm3; (13)Molar Volume: 252.4 cm3; (14)Surface Tension: 49.4 dyne/cm; (15)Density: 1.213 g/cm3; (16)Flash Point: 231.4 °C; (17)Enthalpy of Vaporization: 75.8 kJ/mol; (18)Boiling Point: 458.9 °C at 760 mmHg; (19)Vapour Pressure: 3.23E-09 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC=C2C(=O)O
(2)InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-8-17(9-11-18)13-7-5-4-6-12(13)14(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)
(3)InChIKey: SSBZXKJSOFJQBW-UHFFFAOYSA-N

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