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Molecule
4-[(4-Methyl-1-Piperazinyl)Methyl]Benzoic Acid Dihydrochloride
CAS: 106261-49-8 · C13H20Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106261-49-8
- Molecular Formula
- C13H20Cl2N2O2
- Molecular Mass
- 307.22 g/mol
Identifiers
CAS Registry Number
106261-49-8
SMILES
CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.Cl.Cl
InChI Key
ISHROKOWRJDOSN-UHFFFAOYSA-N
InChI
InChI=1S/C13H18N2O2.2ClH/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;;/h2-5H,6-10H2,1H3,(H,16,17);2*1H
Names and Synonyms
- 4-[(4-Methyl-1-Piperazinyl)Methyl]Benzoic Acid Dihydrochloride Synonym
- Benzoic acid, 4-[(4-methyl-1-piperazinyl)methyl]-, hydrochloride (1:2) Synonym
- Benzoic acid, 4-[(4-methyl-1-piperazinyl)methyl]-, dihydrochloride Synonym
- 4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid dihydrochloride Synonym
- 4-(4-Methylpiperazinomethyl)benzoic acid dihydrochloride Synonym
- 4-[(4-Methylpiperazinyl)methyl]benzoic acid dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.22 g/mol | CAS Common Chemistry |
| 307.22099999999995 g/mol | RDKit | |
| 307.221 g/mol | RDKit | |
| 307.215 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1=CC=C(C=C1)CN2CCN(C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O2.2ClH/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;;/h2-5H,6-10H2,1H3,(H,16,17);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=ISHROKOWRJDOSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 309-311 °C | CAS Common Chemistry |
| Name | 4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.78 Ų | RDKit |
| 43.32 Ų | chempirical lib | |
| LogP | 1.9758000000000004 | RDKit |
| 1.9758 | RDKit | |
| Molar Refractivity | 80.67130000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 306.09018324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 307.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20Cl2N2O2.
