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1-(3-Carboxy-2-Pyridyl)-4-Methyl-2-Phenylpiperazine
CAS: 61338-13-4 | C17H19N3O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
61338-13-4
Molecular Formula:
C17H19N3O2
Molecular Mass:
297.36 g/mol
Names and Synonyms:
1-(3-Carboxy-2-Pyridyl)-4-Methyl-2-Phenylpiperazine
3-Pyridinecarboxylic acid, 2-(4-methyl-2-phenyl-1-piperazinyl)-
2-(4-Methyl-2-phenyl-1-piperazinyl)-3-pyridinecarboxylic acid
1-(3-Carboxy-2-pyridyl)-4-methyl-2-phenylpiperazine
1-(3-Carboxypyrid-2-yl)-2-phenyl-4-methyl-piperazine
2-(4-Methyl-2-phenylpiperazin-1-yl)nicotinic acid
Identifiers:
SMILES:
CN1CCN(c2ncccc2C(=O)O)C(c2ccccc2)C1
InChI:
InChI=1S/C17H19N3O2/c1-19-10-11-20(15(12-19)13-6-3-2-4-7-13)16-14(17(21)22)8-5-9-18-16/h2-9,15H,10-12H2,1H3,(H,21,22)
Key Properties
Melting Point
160-161 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.36 g/mol | CAS Common Chemistry |
| 297.35800000000006 g/mol | RDKit | |
| 297.147726848 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CN=C1N2CCN(C)CC2C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3O2/c1-19-10-11-20(15(12-19)13-6-3-2-4-7-13)16-14(17(21)22)8-5-9-18-16/h2-9,15H,10-12H2,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=HCVDLMUVEGPGGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | 1-(3-Carboxy-2-pyridyl)-4-methyl-2-phenylpiperazine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.67 Ų | RDKit |
| LogP | 2.2729 | RDKit |
| Molar Refractivity | 85.22230000000005 | RDKit |
