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Molecule
3-(2-Chloroethyl)-6,7,8,9-Tetrahydro-2-Methyl-4H-Pyrido[1,2-A]Pyrimidin-4-One
CAS: 63234-80-0 · C11H15ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63234-80-0
- Molecular Formula
- C11H15ClN2O
- Molecular Mass
- 226.71 g/mol
Identifiers
CAS Registry Number
63234-80-0
SMILES
Cc1nc2n(c(=O)c1CCCl)CCCC2
InChI Key
CMWCQQUYLPYOMY-UHFFFAOYSA-N
InChI
InChI=1S/C11H15ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-7H2,1H3
Names and Synonyms
- 3-(2-Chloroethyl)-6,7,8,9-Tetrahydro-2-Methyl-4H-Pyrido[1,2-A]Pyrimidin-4-One Systematic Name
- 4H-Pyrido[1,2-a]pyrimidin-4-one, 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl- Synonym
- 3-(2-Chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one Synonym
- 3-(2-Chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.71 g/mol | CAS Common Chemistry |
| 226.70699999999994 g/mol | RDKit | |
| 226.707 g/mol | RDKit | |
| 226.704 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(=C(N=C2N1CCCC2)C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C11H15ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMWCQQUYLPYOMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68.5-69.5 °C | CAS Common Chemistry |
| Name | 3-(2-Chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 1.6693200000000001 | RDKit |
| 1.6693 | RDKit | |
| Molar Refractivity | 60.59600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 226.08729078 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 226.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15ClN2O.
