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Molecule
Methanone, (2,3-Dihydro-1,4-Benzodioxin-2-Yl)-1-Piperazinyl-, Hydrochloride (1:1)
CAS: 70918-74-0 · C13H17ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 70918-74-0
- Molecular Formula
- C13H17ClN2O3
- Molecular Mass
- 284.74 g/mol
Identifiers
CAS Registry Number
70918-74-0
SMILES
Cl.O=C(C1COc2ccccc2O1)N1CCNCC1
InChI Key
TUKBWYXLYINULI-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2O3.ClH/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12;/h1-4,12,14H,5-9H2;1H
Names and Synonyms
- Methanone, (2,3-Dihydro-1,4-Benzodioxin-2-Yl)-1-Piperazinyl-, Hydrochloride (1:1) Synonym
- Methanone, (2,3-dihydro-1,4-benzodioxin-2-yl)-1-piperazinyl-, hydrochloride (1:1) Synonym
- Piperazine, 1-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]-, monohydrochloride Synonym
- 1,4-Benzodioxin, piperazine deriv. Synonym
- 1-(2,3-Dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazine hydrochloride Synonym
- 1-(2,3-Dihydro-1,4-benzodioxine-2-carbonyl)piperazine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.74 g/mol | CAS Common Chemistry |
| 284.74300000000005 g/mol | RDKit | |
| 284.743 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(N1CCNCC1)C2OC=3C=CC=CC3OC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O3.ClH/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12;/h1-4,12,14H,5-9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=TUKBWYXLYINULI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262-263 °C | CAS Common Chemistry |
| Name | Methanone, (2,3-dihydro-1,4-benzodioxin-2-yl)-1-piperazinyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.800000000000004 Ų | RDKit |
| 50.8 Ų | RDKit | |
| 50.57 Ų | chempirical lib | |
| LogP | 0.6799999999999997 | RDKit |
| 0.68 | RDKit | |
| Molar Refractivity | 73.05070000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 284.092770084 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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| 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 = 284.74 g/mol. Edit any field — others recompute live.
