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Molecule
1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic Acid
CAS: 67123-97-1 · C10H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67123-97-1
- Molecular Formula
- C10H11NO2
- Molecular Mass
- 177.20 g/mol
Identifiers
CAS Registry Number
67123-97-1
SMILES
O=C(O)C1Cc2ccccc2CN1
InChI Key
BWKMGYQJPOAASG-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic Acid Synonym
- 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid Synonym
- 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro- Synonym
- 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, (±)- Synonym
- DL-3-Carboxy-1,2,3,4-tetrahydroisoquinoline Synonym
- DL-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid Synonym
- 3-Carboxy-1,2,3,4-tetrahydroisoquinoline Synonym
- 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid Synonym
- NSC 14794 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.20 g/mol | CAS Common Chemistry |
| 177.203 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 |
| 0.7855 | RDKit | |
| Molar Refractivity | 48.40950000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 177.078978592 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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200 ppm
180
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20
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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 = 177.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO2.
