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Picrinine
CAS: 4684-32-6 | C20H22N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4684-32-6
Molecular Formula:
C20H22N2O3
Molecular Mass:
338.41 g/mol
Names and Synonyms:
Picrinine
2H,12H-6,12a-Epoxy-2,7a-methanoindolo[2,3-a]quinolizine-14-carboxylic acid, 3-ethylidene-1,3,4,6,7,12b-hexahydro-, methyl ester, (2R,3E,6S,7aR,12aR,12bS,14R)-
Picrinine
Akuammilan-17-oic acid, 2,5-epoxy-1,2-dihydro-, methyl ester, (2α,5α)-
Picraline, deacetyldeformo-
16-De[(acetyloxy)methyl]picraline
Deacetyldeformopicraline
2H,12H-6,12a-Epoxy-2,7a-methanoindolo[2,3-a]quinolizine-14-carboxylic acid, 3-ethylidene-1,3,4,6,7,12b-hexahydro-, methyl ester, [2R-(2α,3E,6β,7aα,12aβ,12bβ,14R*)]-
Identifiers:
SMILES:
C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1C5C(=O)OC
InChI:
InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17?,19-,20-/m0/s1
Key Properties
Melting Point
222-224 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.41 g/mol | CAS Common Chemistry |
| 338.4070000000001 g/mol | RDKit | |
| 338.1630425639999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Picrinine | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1C2C(=CC)CN3C4OC5(NC=6C=CC=CC6C15C4)C3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17?,19-,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BDXYPHKGNUGUFG-ISOAOPOOSA-N | CAS Common Chemistry |
| Melting Point | 222-224 °C | CAS Common Chemistry |
| Name | Picrinine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.8 Ų | RDKit |
| LogP | 2.2458 | RDKit |
| Molar Refractivity | 91.82770000000005 | RDKit |
