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1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic Acid
CAS: 67123-97-1 | C10H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67123-97-1
Molecular Formula:
C10H11NO2
Molecular Mass:
177.20 g/mol
Names and Synonyms:
1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic Acid
1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, (±)-
DL-3-Carboxy-1,2,3,4-tetrahydroisoquinoline
DL-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
3-Carboxy-1,2,3,4-tetrahydroisoquinoline
1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
NSC 14794
Identifiers:
SMILES:
O=C(O)C1Cc2ccccc2CN1
InChI:
InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)
Key Properties
Melting Point
311 °C @ Solvent: Ethanol
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 | 177.20 g/mol | CAS Common Chemistry |
| 177.203 g/mol | RDKit | |
| 177.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NCC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=BWKMGYQJPOAASG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 311 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 0.7855000000000001 | RDKit |
| Molar Refractivity | 48.40950000000002 | RDKit |
