-
Name
3-[4-(tertbutoxycarbonyl)piperazin-1-yl]benzoic acid
- EINECS
- CAS No. 193818-13-2
- Article Data4
- CAS DataBase
- Density 1.213 g/cm3
- Solubility
- Melting Point
- Formula C16H22N2O4
- Boiling Point 434.5 °C at 760 mmHg
- Molecular Weight 306.362
- Flash Point 216.6 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzoicacid;tert-Butyl 4-(3-carboxyphenyl)piperazine-1-carboxylate;
- PSA 70.08000
- LogP 2.44480
1-Piperazinecarboxylicacid, 4-(3-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester Specification
The 1-Piperazinecarboxylicacid, 4-(3-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester, with the CAS registry number 193818-13-2, is also known as 1-(3-Carboxyphenyl)-4-Boc piperazine. This chemical's molecular formula is C16H22N2O4 and molecular weight is 306.35688. Its IUPAC name is called 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.
Physical properties of 1-Piperazinecarboxylicacid, 4-(3-carboxyphenyl)-, 1-(1,1-dimethylethyl) ester: (1)ACD/LogP: 1.37; (2)ACD/LogD (pH 5.5): 0.402; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 14.227; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.561; (11)Molar Refractivity: 81.769 cm3; (12)Molar Volume: 252.474 cm3; (13)Surface Tension: 49.492 dyne/cm; (14)Density: 1.213 g/cm3; (15)Flash Point: 245.289 °C; (16)Enthalpy of Vaporization: 78.661 kJ/mol; (17)Boiling Point: 481.973 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC(=C2)C(=O)O
(2)InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-9-7-17(8-10-18)13-6-4-5-12(11-13)14(19)20/h4-6,11H,7-10H2,1-3H3,(H,19,20)
(3)InChIKey: CUQKZVZRDLXPHZ-UHFFFAOYSA-N
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