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3-(2-Chloroethyl)-2-Methyl-4H-Pyrido[1,2-A]Pyrimidin-4-One
CAS: 41078-70-0 | C11H11ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41078-70-0
Molecular Formula:
C11H11ClN2O
Molecular Mass:
222.68 g/mol
Names and Synonyms:
3-(2-Chloroethyl)-2-Methyl-4H-Pyrido[1,2-A]Pyrimidin-4-One
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-(2-chloroethyl)-2-methyl-
3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
3-(2-Chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one
Identifiers:
SMILES:
Cc1nc2ccccn2c(=O)c1CCCl
InChI:
InChI=1S/C11H11ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-4,7H,5-6H2,1H3
Key Properties
Melting Point
140-142 °C @ Solvent: Cyclohexane
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 | 222.68 g/mol | CAS Common Chemistry |
| 222.67499999999993 g/mol | RDKit | |
| 222.055990652 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=C(N=C2C=CC=CN12)C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C11H11ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-4,7H,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LFTGLYCNMGGMKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-142 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | 3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.370000000000005 Ų | RDKit |
| LogP | 1.7842200000000001 | RDKit |
| Molar Refractivity | 60.623000000000026 | RDKit |
