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Molecule
Isoquinoline, 3,4-Dihydro-6,7-Dimethoxy-, Hydrochloride (1:1)
CAS: 20232-39-7 · C11H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20232-39-7
- Molecular Formula
- C11H14ClNO2
- Molecular Mass
- 227.69 g/mol
Identifiers
CAS Registry Number
20232-39-7
SMILES
COc1cc2c(cc1OC)CCN=C2.Cl
InChI Key
PQXVEYYRJHMTEV-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO2.ClH/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2;/h5-7H,3-4H2,1-2H3;1H
Names and Synonyms
- Isoquinoline, 3,4-Dihydro-6,7-Dimethoxy-, Hydrochloride (1:1) Synonym
- Isoquinoline, 3,4-dihydro-6,7-dimethoxy-, hydrochloride (1:1) Synonym
- Isoquinoline, 3,4-dihydro-6,7-dimethoxy-, hydrochloride Synonym
- 3,4-Dihydro-6,7-dimethoxyisoquinoline hydrochloride Synonym
- 6,7-Dimethoxy-3,4-dihydroisoquinoline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI Key | InChIKey=PQXVEYYRJHMTEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C | CAS Common Chemistry |
| Molecular Mass | 227.69 g/mol | CAS Common Chemistry |
| 227.69099999999997 g/mol | RDKit | |
| 227.691 g/mol | RDKit | |
| 227.688 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N1=CC=2C=C(OC)C(OC)=CC2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2.ClH/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2;/h5-7H,3-4H2,1-2H3;1H | CAS Common Chemistry |
| Name | Isoquinoline, 3,4-dihydro-6,7-dimethoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.82 Ų | RDKit |
| LogP | 2.1006000000000005 | RDKit |
| 2.1006 | RDKit | |
| Molar Refractivity | 62.959000000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 227.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 227.69 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14ClNO2.
