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Name |
4-Nitrophenyl-4-(dibenzo[d][1,3]dioxol-5-yl(hydroxy)methyl)piperidine-1-carboxylate |
EINECS | N/A |
CAS No. | 1101854-58-3 | Density | 1.467 g/cm3 |
PSA | 132.51000 | LogP | 4.66020 |
Solubility | N/A | Melting Point |
N/A |
Formula | C27H24N2O9 | Boiling Point | 706.4 °C at 760 mmHg |
Molecular Weight | 520.496 | Flash Point | 381 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
(4-Nitrophenyl) 4-[bis(1,3-benzodioxol-5-yl)-hydroxy-methyl]piperidine-1-carboxylate;4-[Bis(1,3-benzodioxol-5-yl)hydroxymethyl]-1-piperidinecarboxylic acid 4-nitrophenyl ester; |
The 1-Piperidinecarboxylic acid, 4-[bis(1,3-benzodioxol-5-yl)hydroxymethyl]-, 4-nitrophenyl ester, with the CAS registry number 1101854-58-3, is also known as 4-[Bis(1,3-benzodioxol-5-yl)hydroxymethyl]-1-piperidinecarboxylic acid 4-nitrophenyl ester. This chemical's molecular formula is C27H24N2O9 and molecular weight is 520.49. What's more, its systematic name is (4-nitrophenyl) 4-[bis(1,3-benzodioxol-5-yl)-hydroxy-methyl]piperidine-1-carboxylate.
Physical properties of 1-Piperidinecarboxylic acid, 4-[bis(1,3-benzodioxol-5-yl)hydroxymethyl]-, 4-nitrophenyl ester are: (1)ACD/LogP: 5.25; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5.25; (4)ACD/LogD (pH 7.4): 5.25; (5)#H bond acceptors: 11; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 132.51 Å2; (9)Index of Refraction: 1.66; (10)Molar Refractivity: 130.98 cm3; (11)Molar Volume: 354.6 cm3; (12)Polarizability: 51.92×10-24cm3; (13)Surface Tension: 67.8 dyne/cm; (14)Density: 1.467 g/cm3; (15)Flash Point: 381 °C; (16)Enthalpy of Vaporization: 108.51 kJ/mol; (17)Boiling Point: 706.4 °C at 760 mmHg; (18)Vapour Pressure: 6.08E-21 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ccc1[N+](=O)[O-])OC(=O)N2CCC(CC2)C(c3ccc4c(c3)OCO4)(c5ccc6c(c5)OCO6)O
(2)Std. InChI: InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-11-9-17(10-12-28)27(31,18-1-7-22-24(13-18)36-15-34-22)19-2-8-23-25(14-19)37-16-35-23/h1-8,13-14,17,31H,9-12,15-16H2
(3)Std. InChIKey: SEGYOKHGGFKMCX-UHFFFAOYSA-N