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Isoquinoline, 3,4-Dihydro-6,7-Dimethoxy-, Hydrochloride (1:1)
CAS: 20232-39-7 | C11H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20232-39-7
Molecular Formula:
C11H14ClNO2
Molecular Mass:
227.69 g/mol
Names and Synonyms:
Isoquinoline, 3,4-Dihydro-6,7-Dimethoxy-, Hydrochloride (1:1)
Isoquinoline, 3,4-dihydro-6,7-dimethoxy-, hydrochloride (1:1)
Isoquinoline, 3,4-dihydro-6,7-dimethoxy-, hydrochloride
3,4-Dihydro-6,7-dimethoxyisoquinoline hydrochloride
6,7-Dimethoxy-3,4-dihydroisoquinoline hydrochloride
Identifiers:
SMILES:
COc1cc2c(cc1OC)CCN=C2.Cl
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
Key Properties
Melting Point
75-76 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.69 g/mol | CAS Common Chemistry |
| 227.69099999999997 g/mol | RDKit | |
| 227.071306368 g/mol | RDKit | |
| 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 |
| InChI Key | InChIKey=PQXVEYYRJHMTEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C | 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 |
| Molar Refractivity | 62.959000000000024 | RDKit |
