-
Name
2-(4-N-Boc-Piperazin-1-yl)methylbenzoic acid
- EINECS
- CAS No. 914349-53-4
- Density 1.201g/cm3
- Solubility
- Melting Point
- Formula C17H24N2O4
- Boiling Point 445.8 °C at 760 mmHg
- Molecular Weight 320.3835
- Flash Point 223.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1-Boc-4-(2-carboxybenzyl)piperazine;
- PSA 70.08000
- LogP 2.31330
1-Piperazinecarboxylicacid, 4-[(2-carboxyphenyl)methyl]-, 1-(1,1-dimethylethyl) ester Specification
The 1-Piperazinecarboxylicacid, 4-[(2-carboxyphenyl)methyl]-, 1-(1,1-dimethylethyl) ester, with CAS registry number 914349-53-4, has the systematic name of 2-[(4-tert-butoxycarbonylpiperazin-1-yl)methyl]benzoic acid. And the chemical formula of this chemical is C17H24N2O4.
Physical properties of 1-Piperazinecarboxylicacid, 4-[(2-carboxyphenyl)methyl]-, 1-(1,1-dimethylethyl) ester: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.37; (4)#H bond acceptors: 6; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 5; (7)Polar Surface Area: 70.08 Å2; (8)Index of Refraction: 1.562; (9)Molar Refractivity: 86.49 cm3; (10)Molar Volume: 266.5 cm3; (11)Polarizability: 34.28 10-24cm3; (12)Surface Tension: 50.2 dyne/cm; (13)Enthalpy of Vaporization: 74.18 kJ/mol; (14)Vapour Pressure: 9.93E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCN(CC1)Cc2ccccc2C(=O)O
(2)InChI: InChI=1/C17H24N2O4/c1-17(2,3)23-16(22)19-10-8-18(9-11-19)12-13-6-4-5-7-14(13)15(20)21/h4-7H,8-12H2,1-3H3,(H,20,21)
(3)InChIKey: WXSZBPULTHYGJD-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-8-18(9-11-19)12-13-6-4-5-7-14(13)15(20)21/h4-7H,8-12H2,1-3H3,(H,20,21)
(5)Std. InChIKey: WXSZBPULTHYGJD-UHFFFAOYSA-N
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