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| CAS No.: | 500013-38-7 |
|---|---|
| Name: | 3-[[4-(TERT-BUTOXYCARBONYL)PIPERAZIN-1-YL]METHYL]BENZOIC ACID |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C17H24N2O4 |
| Molecular Weight: | 320.389 |
| Synonyms: | 3-{[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;1-(3-carboxyphenylmethyl)-4-Boc piperazine;3-({4-[(tert-butyl)oxycarbonyl]piperazinyl}methyl)benzoic acid; |
| Density: | 1.201 g/cm3 |
| Melting Point: | 173 °C |
| Boiling Point: | 457.9 °C at 760 mmHg |
| Flash Point: | 230.7 °C |
| Appearance: | Pale yellow.Solid |
| PSA: | 70.08000 |
| LogP: | 2.31330 |
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Specification
The 1-Piperazinecarboxylicacid, 4-[(3-carboxyphenyl)methyl]-, 1-(1,1-dimethylethyl) ester, with the CAS registry number 500013-38-7, has the systematic name of 3-{[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid. And the molecular formula of the chemical is C17H24N2O4.
The characteristics of 1-Piperazinecarboxylicacid, 4-[(3-carboxyphenyl)methyl]-, 1-(1,1-dimethylethyl) ester are as followings: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.67; (4)ACD/LogD (pH 7.4): -0.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.58; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 59.08 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 86.49 cm3; (15)Molar Volume: 266.5 cm3; (16)Polarizability: 34.28×10-24cm3; (17)Surface Tension: 50.2 dyne/cm; (18)Density: 1.201 g/cm3; (19)Flash Point: 230.7 °C; (20)Enthalpy of Vaporization: 75.67 kJ/mol; (21)Boiling Point: 457.9 °C at 760 mmHg; (22)Vapour Pressure: 3.53E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2CCN(Cc1cccc(C(=O)O)c1)CC2
(2)InChI: InChI=1/C17H24N2O4/c1-17(2,3)23-16(22)19-9-7-18(8-10-19)12-13-5-4-6-14(11-13)15(20)21/h4-6,11H,7-10,12H2,1-3H3,(H,20,21)
(3)InChIKey: CXJBKOKDFABTQO-UHFFFAOYAM