![6H-Dibenzo[a,g]quinolizine-2,9-diol, 5,8,13,13a-tetrahydro-3,10-dimethoxy-, (.+/-.)-](/cid/96-378-7/6H-Dibenzo-a-g-quinolizine-2-9-diol-5-8-13-13a-tetrahydro-3-10-dimethoxy.png "6H-Dibenzo[a,g]quinolizine-2,9-diol, 5,8,13,13a-tetrahydro-3,10-dimethoxy-, (.+/-.)-")
- InChI
- InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3
- InChI Key
- KNWVMRVOBAFFMH-UHFFFAOYSA-N
- Formula
- C19H21NO4
- SMILES
-
COc1cc2c(cc1O)C1Cc3ccc(OC)c(O)
c3CN1CC2 - Molecular Weight1
- 327.37
- CAS
- 6451-72-5
- Other Names
-
- Berbine-2,9-diol, 3,10-dimethoxy-, (.+/-.)-
- (.+/-.)-Scoulerine
- (RS)-Scoulerine
- 6H-Dibenzo[a,g]quinolizine-2,9-diol, 5,8,13,13a-tetrahydro-3,10-dimethoxy-, (±)-
- (±)-Scoulerine
- Berbine-2,9-diol, 3,10-dimethoxy-, (±)-
- dl-Scoulerine
- 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 | 0.9196 | Relay (1.0) Calculated Property | |
| ΔfG° | -62.16 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -346.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 152.36 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.58 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.770 | Crippen Calculated Property | |
| McVol | 242.790 | ml/mol | McGowan Calculated Property |
| Pc | 2554.94 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3190.30; 3190.30] |
|
|
| Inp | 3190.30 | NIST | |
| Inp | 3190.30 | NIST | |
| Tboil | 691.75 | K | Relay (1.0) Calculated Property |
| Tc | 1039.42 | K | Relay (1.0) Calculated Property |
| Tfus | 472.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.884 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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