![Spiro[2,5-cyclohexadiene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl-, (R)-](/cid/96-381-3/Spiro-2-5-cyclohexadiene-1-7-1H-cyclopent-ij-isoquinolin-4-one-2-3-8-8a-tetrahydro-5-6-dimethoxy-1-methyl-R.png "Spiro[2,5-cyclohexadiene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl-, (R)-")
- InChI
- InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1
- InChI Key
- WUYQEGNOQLRQAQ-CQSZACIVSA-N
- Formula
- C19H21NO3
- SMILES
-
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C
1)CC3N(C)CC2 - Molecular Weight1
- 311.37
- CAS
- 2128-60-1
- Other Names
-
- Pronuciferine
- Milthanthine
- Pronuciferin
- N-Methylstepharine
- N,O-Dimethylcrotonosine
- (+)-Pronuciferine
- 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 | 0.6415 | Relay (... Calculated Property | |
| ΔfG° | 78.67 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -126.78 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 122.76 | kJ/mol | Relay (... Calculated Property |
| IE | 7.57 | eV | Relay (... Calculated Property |
| log10WS | -2.34 | Relay (... Calculated Property | |
| logPoct/wat | 2.569 | Crippen Calculated Property | |
| McVol | 236.920 | ml/mol | McGowan Calculated Property |
| Pc | 1453.36 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2676.00; 2676.00] |
|
|
| Inp | 2676.00 | NIST | |
| Inp | 2676.00 | NIST | |
| Tboil | 668.07 | K | Relay (... Calculated Property |
| Tc | 953.88 | K | Relay (... Calculated Property |
| Tfus | 427.56 | K | Relay (... Calculated Property |
| Vc | 0.856 | m3/kmol | Relay (... 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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