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Molecule
1-Methyl-1,2,3,4-Tetrahydro-Β-Carboline-3-Carboxylic Acid
CAS: 5470-37-1 · C13H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5470-37-1
- Molecular Formula
- C13H14N2O2
- Molecular Mass
- 230.27 g/mol
Identifiers
CAS Registry Number
5470-37-1
SMILES
CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChI Key
ZUPHXNBLQCSEIA-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)
Names and Synonyms
- 1-Methyl-1,2,3,4-Tetrahydro-Β-Carboline-3-Carboxylic Acid Systematic Name
- 1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1-methyl- Synonym
- 2,3,4,9-Tetrahydro-1-methyl-1H-pyrido[3,4-b]indole-3-carboxylic acid Synonym
- 1-Methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid Synonym
- Tetrahydroharman-3-carboxylic acid Synonym
- NSC 26225 Synonym
- 1,2,3,4-Tetrahydro-3-carboxyharmane Synonym
- 1-Methyl-1,2,3,4-Tetrahydropyrido[3,4-b]indole-3-carboxylic acid Synonym
- 1,2,3,4-Tetrahydroharman-3-carboxylic acid Synonym
- 1-Methyl-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid Synonym
- 1-Methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid Synonym
- 1-Methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.27 g/mol | CAS Common Chemistry |
| 230.26700000000002 g/mol | RDKit | |
| 230.267 g/mol | RDKit | |
| 231.275 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=ZUPHXNBLQCSEIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242-243 °C (decomp) | CAS Common Chemistry |
| Name | 1-Methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.12 Ų | RDKit |
| 61.33 Ų | chempirical lib | |
| LogP | 1.8277999999999999 | RDKit |
| 1.8278 | RDKit | |
| 1.73 | chempirical lib | |
| Molar Refractivity | 64.97720000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 230.105527688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 230.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14N2O2.
