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3-Isoquinolinecarboxylic Acid, 1,2,3,4-Tetrahydro-, Hydrochloride (1:1)
CAS: 41994-51-8 | C10H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41994-51-8
Molecular Formula:
C10H12ClNO2
Molecular Mass:
213.66 g/mol
Names and Synonyms:
3-Isoquinolinecarboxylic Acid, 1,2,3,4-Tetrahydro-, Hydrochloride (1:1)
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, hydrochloride (1:1)
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, hydrochloride
1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride
3-Carboxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
Identifiers:
SMILES:
Cl.O=C(O)C1Cc2ccccc2CN1
InChI:
InChI=1S/C10H11NO2.ClH/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-4,9,11H,5-6H2,(H,12,13);1H
Key Properties
Melting Point
305 °C (decomp)
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 | 213.66 g/mol | CAS Common Chemistry |
| 213.66400000000002 g/mol | RDKit | |
| 213.055656304 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C1NCC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO2.ClH/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-4,9,11H,5-6H2,(H,12,13);1H | CAS Common Chemistry |
| InChI Key | InChIKey=FXHCFPUEIDRTMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 305 °C (decomp) | CAS Common Chemistry |
| Name | 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 1.2073 | RDKit |
| Molar Refractivity | 55.65750000000003 | RDKit |
