- InChI
- InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3
- InChI Key
- JZUTXVTYJDCMDU-UHFFFAOYSA-N
- Formula
- C21H21NO6
- SMILES
-
COc1ccc2c(c1OC)C(=O)OC2C1c2cc3
c(cc2CCN1C)OCO3 - Molecular Weight1
- 383.39
- CAS
- 118-08-1
- Other Names
-
- 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-
- 6,7-Dimethoxy-3-(6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-benzofuran-1(3H)-one
- Phthalide, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-
- [S-(R*,S*)]-6,7-Dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-1(3H)-isobenzofuranone
- l-«beta»-Hydrastine
- l-«beta»-Hydrastine
- 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 | 0.8848 | Relay (1.0) Calculated Property | |
| ΔfG° | -293.50 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -638.01 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 129.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.11 | Aq. Solubility Prediction | |
| logPoct/wat | 2.873 | Crippen Calculated Property | |
| McVol | 267.550 | ml/mol | McGowan Calculated Property |
| Pc | 1232.90 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2985.00; 2988.00] |
|
|
| Inp | 2985.00 | NIST | |
| Inp | 2988.00 | NIST | |
| Tboil | 737.42 | K | Relay (1.0) Calculated Property |
| Tc | 1063.59 | K | Relay (1.0) Calculated Property |
| Tfus | 389.65 | K | Aq. Solubility Prediction |
| Vc | 1.040 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Hydrastine.
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
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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