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| CAS No.: | 437651-47-3 |
|---|---|
| Name: | (2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone hydrochloride |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C30H41ClN2O5 |
| Molecular Weight: | 545.119 |
| Synonyms: | 2-butyl-3-(4-[3(dibutylamino)propoxy]benzoyl)-5-nitro-benzofuran hydrochloride;(2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-(dibutylamino)propoxy)phenyl)methanone hydrochloride;(2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone hydrochloride; |
| EINECS: | 1806241-263-5 |
| Boiling Point: | 638.1 °C at 760 mmHg |
| Flash Point: | 339.7 °C |
| PSA: | 88.50000 |
| LogP: | 8.91090 |
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This product is a nationally controlled contraband, and the Lookchem platform doesn't provide relevant sales information.
Specification
The CAS registry number of (2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone hydrochloride is 437651-47-3. This chemical's molecular formula is C30H41ClN2O5 and molecular weight is 545.1099. Its systematic name is called (2-butyl-5-nitro-1-benzofuran-3-yl){4-[3-(dibutylamino)propoxy]phenyl}methanone hydrochloride (1:1).
Physical properties of (2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone hydrochloride: (1)ACD/LogP: 8.58; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 1780; (6)ACD/BCF (pH 7.4): 19559; (7)ACD/KOC (pH 5.5): 1010; (8)ACD/KOC (pH 7.4): 11094; (9)#H bond acceptors: 7; (10)#Freely Rotating Bonds: 17; (11)Flash Point: 339.7 °C; (12)Enthalpy of Vaporization: 94.25 kJ/mol; (13)Boiling Point: 638.1 °C at 760 mmHg; (14)Vapour Pressure: 3.49E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.[O-][N+](=O)c3cc1c(oc(c1C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)CCCC)cc3
(2)InChI: InChI=1/C30H40N2O5.ClH/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3;/h12-17,22H,4-11,18-21H2,1-3H3;1H
(3)InChIKey: VJTDMGXBKGWRNM-UHFFFAOYAJ