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| CAS No.: | 23887-46-9 |
|---|---|
| Name: | Cinepazide |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C22H31N3O5 |
| Molecular Weight: | 417.505 |
| Synonyms: | Piperazine,1-[(1-pyrrolidinylcarbonyl)methyl]-4-(3,4,5-trimethoxycinnamoyl)- (8CI);Piperazine,1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-(9CI); |
| EINECS: | 245-928-9 |
| Density: | 1.2 g/cm3 |
| Melting Point: | 170 - 175oC |
| Boiling Point: | 637.8 °C at 760 mmHg |
| Flash Point: | 339.5 °C |
| Appearance: | white powder |
| PSA: | 71.55000 |
| LogP: | 1.30590 |
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
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Specification
The Cinepazide, with CAS registry number 23887-46-9, has the systematic name of 1-(2-oxo-2-pyrrolidin-1-ylethyl)-4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine. And its IUPAC name is 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one. And its classification code is Drug / Therapeutic Agent. What's more, its EINECS is 245-928-9.
Physical properties of Cinepazide: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.24; (6)ACD/BCF (pH 7.4): 10.46; (7)ACD/KOC (pH 5.5): 182.93; (8)ACD/KOC (pH 7.4): 186.85; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 71.55 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 114.87 cm3; (15)Molar Volume: 347.7 cm3; (16)Polarizability: 45.54×10-24cm3; (17)Surface Tension: 48.6 dyne/cm; (18)Enthalpy of Vaporization: 94.2 kJ/mol; (19)Vapour Pressure: 3.65E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N1CCCC1)CN3CCN(C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)CC3
(2)InChI: InChI=1/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+
(3)InChIKey: RCUDFXMNPQNBDU-VOTSOKGWBJ
(4)Std. InChI: InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+
(5)Std. InChIKey: RCUDFXMNPQNBDU-VOTSOKGWSA-N