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Molecule
3-(2-Chloroethyl)-6,7,8,9-Tetrahydro-9-Hydroxy-2-Methyl-4H-Pyrido[1,2-A]Pyrimidin-4-One
CAS: 130049-82-0 · C11H15ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130049-82-0
- Molecular Formula
- C11H15ClN2O2
- Molecular Mass
- 242.71 g/mol
Identifiers
CAS Registry Number
130049-82-0
SMILES
Cc1nc2n(c(=O)c1CCCl)CCCC2O
InChI Key
JKVUGXRJSYRXFN-UHFFFAOYSA-N
InChI
InChI=1S/C11H15ClN2O2/c1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7/h9,15H,2-6H2,1H3
Names and Synonyms
- 3-(2-Chloroethyl)-6,7,8,9-Tetrahydro-9-Hydroxy-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-9-hydroxy-2-methyl- Synonym
- 3-(2-Chloroethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one Synonym
- 9-Hydroxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one Synonym
- 3-(2-Chloroethyl)-9-hydroxy-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one Synonym
- 3-(2-Chloroethyl)-9-hydroxy-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 | 242.71 g/mol | CAS Common Chemistry |
| 242.70599999999996 g/mol | RDKit | |
| 242.706 g/mol | RDKit | |
| 242.703 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(=C(N=C2N1CCCC2O)C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C11H15ClN2O2/c1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7/h9,15H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JKVUGXRJSYRXFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(2-Chloroethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.120000000000005 Ų | RDKit |
| 55.12 Ų | RDKit | |
| LogP | 1.16022 | RDKit |
| 1.1602 | RDKit | |
| Molar Refractivity | 61.85180000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 242.0822054 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.
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MW = 242.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15ClN2O2.
