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Tryptoline
CAS: 16502-01-5 | C11H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16502-01-5
Molecular Formula:
C11H12N2
Molecular Mass:
172.23 g/mol
Names and Synonyms:
Tryptoline
1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-
2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole
1,2,3,4-Tetrahydro-β-carboline
Norharman, 1,2,3,4-tetrahydro-
Tryptoline
Noreleagnine
Tetrahydronorharman
Tetrahydro-β-carboline
THBC
1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole
2,3,4,9-Tetrahydro-1H-β-carboline
2,3,4,9-Tetrahydro-1H-pyrido[4,3-b]indole
1H,2H,3H,4H,9H-Pyrido[3,4-b]indole
Identifiers:
SMILES:
c1ccc2c3c([nH]c2c1)CNCC3
InChI:
InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2
Key Properties
Melting Point
204-205 °C
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 | 172.23 g/mol | CAS Common Chemistry |
| 172.23099999999997 g/mol | RDKit | |
| 172.100048384 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tryptoline | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)NC3=C2CCNC3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CFTOTSJVQRFXOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204-205 °C | CAS Common Chemistry |
| Name | Tetrahydro-β-carboline | CAS Common Chemistry |
| Tryptoline | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.82 Ų | RDKit |
| LogP | 1.8135999999999997 | RDKit |
| Molar Refractivity | 53.709400000000024 | RDKit |
