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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
Names and Synonyms:
1-Methyl-1,2,3,4-Tetrahydro-Β-Carboline-3-Carboxylic Acid
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1-methyl-
2,3,4,9-Tetrahydro-1-methyl-1H-pyrido[3,4-b]indole-3-carboxylic acid
1-Methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid
Tetrahydroharman-3-carboxylic acid
NSC 26225
1,2,3,4-Tetrahydro-3-carboxyharmane
1-Methyl-1,2,3,4-Tetrahydropyrido[3,4-b]indole-3-carboxylic acid
1,2,3,4-Tetrahydroharman-3-carboxylic acid
1-Methyl-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid
1-Methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
1-Methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
Identifiers:
SMILES:
CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21
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)
Key Properties
Melting Point
242-243 °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 | 230.27 g/mol | CAS Common Chemistry |
| 230.26700000000002 g/mol | RDKit | |
| 230.105527688 g/mol | RDKit | |
| 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 |
| LogP | 1.8277999999999999 | RDKit |
| Molar Refractivity | 64.97720000000001 | RDKit |
