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Molecule
(-)-N-Methylcytisine
CAS: 486-86-2 · C12H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 486-86-2
- Molecular Formula
- C12H16N2O
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
486-86-2
SMILES
CN1CC2CC(C1)c1cccc(=O)n1C2
InChI Key
CULUKMPMGVXCEI-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3
Names and Synonyms
- (-)-N-Methylcytisine Synonym
- 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-3-methyl-, (1R,5S)- Synonym
- Cytisine, 12-methyl- Synonym
- 1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-3-methyl-, (1R)- Synonym
- Cytisine, methyl- Synonym
- Cytisine, N-methyl- Synonym
- (1R,5S)-1,2,3,4,5,6-Hexahydro-3-methyl-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one Synonym
- N-Methylcytisine Synonym
- Caulophylline Synonym
- Caulophyllin Synonym
- (-)-N-Methylcytisine Synonym
- 3-Methylcytisine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.273 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC=C2N1CC3CN(C)CC2C3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CULUKMPMGVXCEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | (-)-N-Methylcytisine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.240000000000002 Ų | RDKit |
| 25.24 Ų | RDKit | |
| LogP | 0.8972 | RDKit |
| Molar Refractivity | 59.04700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 204.126263132 g/mol | RDKit |
| Boiling Point | 140-170 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 204.27 g/mol. Edit any field — others recompute live.
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