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Molecule
1,2,3,4-Tetrahydro-Β-Carboline-3-Carboxylic Acid
CAS: 6052-68-2 · C12H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6052-68-2
- Molecular Formula
- C12H12N2O2
- Molecular Mass
- 216.24 g/mol
Identifiers
CAS Registry Number
6052-68-2
SMILES
O=C(O)C1Cc2c([nH]c3ccccc23)CN1
InChI Key
FSNCEEGOMTYXKY-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)
Names and Synonyms
- 1,2,3,4-Tetrahydro-Β-Carboline-3-Carboxylic Acid Synonym
- 1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro- Synonym
- 2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid Synonym
- 1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid Synonym
- 1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole-3-carboxylic acid Synonym
- dl-1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole-3-carboxylic acid Synonym
- DL-1,2,3,4-Tetrahydro-3-carboxy-2-carboline Synonym
- (±)-1,2,3,4-Tetrahydro-3-carboxy-2-carboline Synonym
- NSC 96912 Synonym
- 1,2,3,4-Tetrahydropyrido[3,4-b]indole-3-carboxylic acid Synonym
- Tpi Synonym
- 1H,2H,3H,4H,9H-Pyrido[3,4-b]indole-3-carboxylic acid Synonym
- 2,3,4,9-Tetrahydro-1H-β-carboline-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.24 g/mol | CAS Common Chemistry |
| 216.24000000000004 g/mol | RDKit | |
| 217.248 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1NCC=2NC=3C=CC=CC3C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=FSNCEEGOMTYXKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 298-300 °C (decomp) | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.11999999999999 Ų | RDKit |
| 65.12 Ų | RDKit | |
| 61.33 Ų | chempirical lib | |
| LogP | 1.2668 | RDKit |
| 1.34 | chempirical lib | |
| Molar Refractivity | 60.26620000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 216.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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 = 216.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2O2.
