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Molecule
Picrinine
CAS: 4684-32-6 · C20H22N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4684-32-6
- Molecular Formula
- C20H22N2O3
- Molecular Mass
- 338.41 g/mol
Identifiers
CAS Registry Number
4684-32-6
SMILES
C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1C5C(=O)OC
InChI Key
BDXYPHKGNUGUFG-ISOAOPOOSA-N
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
Names and Synonyms
- Picrinine Common Name
- 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)- Synonym
- Picrinine Synonym
- Akuammilan-17-oic acid, 2,5-epoxy-1,2-dihydro-, methyl ester, (2α,5α)- Synonym
- Picraline, deacetyldeformo- Synonym
- 16-De[(acetyloxy)methyl]picraline Synonym
- Deacetyldeformopicraline Synonym
- 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*)]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.41 g/mol | CAS Common Chemistry |
| 338.4070000000001 g/mol | RDKit | |
| 338.407 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 |
| 50.57 Ų | chempirical lib | |
| LogP | 2.2458 | RDKit |
| Molar Refractivity | 91.82770000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.55 | RDKit |
| Exact Mass | 338.1630425639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 338.41 g/mol. Edit any field — others recompute live.
