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CAS No.: | 174657-48-8 |
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Name: | 2-(2,3-diphenyl-4H-pyrrolo[1,2-a]benzimidazol-4-yl)-N,N-diethylethanamine sulfate |
Molecular Structure: | |
Formula: | C28H31N3O4S |
Molecular Weight: | 505.6284 |
Synonyms: | N,N-Diethyl-2,3-diphenyl-4H-pyrrolo(1,2-a)benzimidazole-4-ethanamine sulfate (1:1); |
Boiling Point: | 529.6 °C at 760 mmHg |
Flash Point: | 274.1 °C |
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The 4H-Pyrrolo(1,2-a)benzimidazole-4-ethanamine, N,N-diethyl-2,3-diphenyl-, sulfate (1:1), with CAS registry number 174657-48-8, has the systematic name of 2-(2,3-diphenyl-4H-pyrrolo[1,2-a]benzimidazol-4-yl)-N,N-diethylethanamine sulfate. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C28H31N3O4S.
Physical properties of 4H-Pyrrolo(1,2-a)benzimidazole-4-ethanamine, N,N-diethyl-2,3-diphenyl-, sulfate (1:1): (1)ACD/LogP: 7.70; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 12.58 Å2; (7)Flash Point: 274.1 °C; (8)Enthalpy of Vaporization: 80.47 kJ/mol; (9)Boiling Point: 529.6 °C at 760 mmHg; (10)Vapour Pressure: 2.66E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)O.c1c2c(ccc1)n(c3c(c(cn23)c4ccccc4)c5ccccc5)CCN(CC)CC
(2)InChI: InChI=1/C28H29N3.H2O4S/c1-3-29(4-2)19-20-30-25-17-11-12-18-26(25)31-21-24(22-13-7-5-8-14-22)27(28(30)31)23-15-9-6-10-16-23;1-5(2,3)4/h5-18,21H,3-4,19-20H2,1-2H3;(H2,1,2,3,4)
(3)InChIKey: ZIYMNQJIANGXBZ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C28H29N3.H2O4S/c1-3-29(4-2)19-20-30-25-17-11-12-18-26(25)31-21-24(22-13-7-5-8-14-22)27(28(30)31)23-15-9-6-10-16-23;1-5(2,3)4/h5-18,21H,3-4,19-20H2,1-2H3;(H2,1,2,3,4)
(5)Std. InChIKey: ZIYMNQJIANGXBZ-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 475mg/kg (475mg/kg) | Pharmaceutical Chemistry Journal Vol. 30, Pg. 22, 1996. |