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Molecule
Beta-Carboline
CAS: 244-63-3 · C11H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 244-63-3
- Molecular Formula
- C11H8N2
- Molecular Mass
- 168.20 g/mol
Identifiers
CAS Registry Number
244-63-3
SMILES
c1ccc2c(c1)[nH]c1cnccc12
InChI Key
AIFRHYZBTHREPW-UHFFFAOYSA-N
InChI
InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
Names and Synonyms
- Beta-Carboline Synonym
- 9H-Pyrido[3,4-b]indole Synonym
- Carbazoline Synonym
- β-Carboline Synonym
- 2,9-Diazafluorene Synonym
- Norharman Synonym
- Norharmane Synonym
- 2-Azacarbazole Synonym
- NSC 84417 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.20 g/mol | CAS Common Chemistry |
| 168.19899999999998 g/mol | RDKit | |
| 168.199 g/mol | RDKit | |
| 169.207 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Beta-Carboline | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC2=C(C1)NC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H | CAS Common Chemistry |
| InChI Key | InChIKey=AIFRHYZBTHREPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C | CAS Common Chemistry |
| Name | β-Carboline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.7161 | RDKit |
| Molar Refractivity | 53.59970000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.068748256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 168.20 g/mol. Edit any field — others recompute live.
