![Isoquinoline, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-](/cid/86-863-9/Isoquinoline-1-3-4-diethoxyphenyl-methyl-6-7-diethoxy.png "Isoquinoline, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-")
- InChI
- InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3
- InChI Key
- ZOWYFYXTIWQBEP-UHFFFAOYSA-N
- Formula
- C24H29NO4
- SMILES
-
CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)
cc23)cc1OCC - Molecular Weight1
- 395.49
- CAS
- 486-47-5
- Other Names
-
- Isoquinoline, 1-(3,4-diethoxybenzyl)-6,7-diethoxy-
- Barbonin
- Barbonine
- 6,7-Diaethoxy-1-(3,4-diaethoxybenzyl)isochinolin
- 1-(3,4-Diethoxybenzyl)-6,7-diethoxyisoquinoline
- 6,7-Diethoxy-1-(3,4-diethoxybenzyl)isoquinoline
- Dyscural
- Ethaverine
- Ethylpapaverine
- Isoquinoline, 6,7-diethoxy-1-(3,4-diethoxybenzyl)-
- Perparine
- Perperine
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 1.0055 | Relay (1.0) Calculated Property | |
| ΔfG° | -41.02 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -475.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 128.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.54 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.420 | Crippen Calculated Property | |
| McVol | 315.500 | ml/mol | McGowan Calculated Property |
| Pc | 946.90 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2920.00; 2975.00] |
|
|
| Inp | 2935.00 | NIST | |
| Inp | 2975.00 | NIST | |
| Inp | 2945.00 | NIST | |
| Inp | 2920.00 | NIST | |
| Inp | 2920.00 | NIST | |
| Inp | 2935.00 | NIST | |
| Tboil | 755.83 | K | Relay (1.0) Calculated Property |
| Tc | 1004.87 | K | Relay (1.0) Calculated Property |
| Tfus | 380.31 | K | Relay (1.0) Calculated Property |
| Vc | 1.187 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isoquinoline, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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