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Molecule
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
Identifiers
CAS Registry Number
61338-13-4
SMILES
CN1CCN(c2ncccc2C(=O)O)C(c2ccccc2)C1
InChI Key
HCVDLMUVEGPGGH-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-(3-Carboxy-2-Pyridyl)-4-Methyl-2-Phenylpiperazine Systematic Name
- 3-Pyridinecarboxylic acid, 2-(4-methyl-2-phenyl-1-piperazinyl)- Synonym
- 2-(4-Methyl-2-phenyl-1-piperazinyl)-3-pyridinecarboxylic acid Synonym
- 1-(3-Carboxy-2-pyridyl)-4-methyl-2-phenylpiperazine Synonym
- 1-(3-Carboxypyrid-2-yl)-2-phenyl-4-methyl-piperazine Synonym
- 2-(4-Methyl-2-phenylpiperazin-1-yl)nicotinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.36 g/mol | CAS Common Chemistry |
| 297.35800000000006 g/mol | RDKit | |
| 297.358 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 |
| 55.68 Ų | chempirical lib | |
| LogP | 2.2729 | RDKit |
| 2.1 | chempirical lib | |
| Molar Refractivity | 85.22230000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 297.147726848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 297.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19N3O2.
