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Molecule
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
Identifiers
CAS Registry Number
16502-01-5
SMILES
c1ccc2c3c([nH]c2c1)CNCC3
InChI Key
CFTOTSJVQRFXOF-UHFFFAOYSA-N
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
Names and Synonyms
- Tryptoline Common Name
- 1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro- Synonym
- 2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole Synonym
- 1,2,3,4-Tetrahydro-β-carboline Synonym
- Norharman, 1,2,3,4-tetrahydro- Synonym
- Tryptoline Synonym
- Noreleagnine Synonym
- Tetrahydronorharman Synonym
- Tetrahydro-β-carboline Synonym
- THBC Synonym
- 1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole Synonym
- 2,3,4,9-Tetrahydro-1H-β-carboline Synonym
- 2,3,4,9-Tetrahydro-1H-pyrido[4,3-b]indole Synonym
- 1H,2H,3H,4H,9H-Pyrido[3,4-b]indole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.23 g/mol | CAS Common Chemistry |
| 172.23099999999997 g/mol | RDKit | |
| 172.231 g/mol | RDKit | |
| 173.239 g/mol | chempirical lib | |
| 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 |
| 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 |
| 1.8136 | RDKit | |
| 1.83 | chempirical lib | |
| Molar Refractivity | 53.709400000000024 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 172.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 172.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N2.
