Back to Search
Molecule
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
Identifiers
CAS Registry Number
41078-70-0
SMILES
Cc1nc2ccccn2c(=O)c1CCCl
InChI Key
LFTGLYCNMGGMKL-UHFFFAOYSA-N
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
Names and Synonyms
- 3-(2-Chloroethyl)-2-Methyl-4H-Pyrido[1,2-A]Pyrimidin-4-One Systematic Name
- 4H-Pyrido[1,2-a]pyrimidin-4-one, 3-(2-chloroethyl)-2-methyl- Synonym
- 3-(2-Chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one Synonym
- 3-(2-Chloroethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.68 g/mol | CAS Common Chemistry |
| 222.67499999999993 g/mol | RDKit | |
| 222.675 g/mol | RDKit | |
| 222.672 g/mol | chempirical lib | |
| 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 |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.370000000000005 Ų | RDKit |
| 34.37 Ų | RDKit | |
| LogP | 1.7842200000000001 | RDKit |
| 1.7842 | RDKit | |
| 1.93 | chempirical lib | |
| Molar Refractivity | 60.623000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 222.055990652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 222.68 g/mol. Edit any field — others recompute live.
