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Molecule
3-(4-Methyl-1-Piperazinyl)Benzoic Acid
CAS: 215309-01-6 · C12H16N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 215309-01-6
- Molecular Formula
- C12H16N2O2
- Molecular Mass
- 220.27 g/mol
Identifiers
CAS Registry Number
215309-01-6
SMILES
CN1CCN(c2cccc(C(=O)O)c2)CC1
InChI Key
HALATUFUWLWCQV-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16)
Names and Synonyms
- 3-(4-Methyl-1-Piperazinyl)Benzoic Acid Synonym
- Benzoic acid, 3-(4-methyl-1-piperazinyl)- Synonym
- 3-(4-Methyl-1-piperazinyl)benzoic acid Synonym
- 3-(4-Methylpiperazin-1-yl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.27199999999993 g/mol | RDKit | |
| 220.272 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)N2CCN(C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=HALATUFUWLWCQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C (decomp) | CAS Common Chemistry |
| Name | 3-(4-Methyl-1-piperazinyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.78 Ų | RDKit |
| 43.32 Ų | chempirical lib | |
| LogP | 1.1366 | RDKit |
| Molar Refractivity | 63.111300000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 220.121177752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
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.
External Resources
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MW = 220.27 g/mol. Edit any field — others recompute live.
Related
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