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Molecule
2-Amino-9H-Pyrido[2,3-B]Indole
CAS: 26148-68-5 · C11H9N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26148-68-5
- Molecular Formula
- C11H9N3
- Molecular Mass
- 183.21 g/mol
Identifiers
CAS Registry Number
26148-68-5
SMILES
N=c1ccc2c([nH]1)[nH]c1ccccc12
InChI Key
FJTNLJLPLJDTRM-UHFFFAOYSA-N
InChI
InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)
Names and Synonyms
- 2-Amino-9H-Pyrido[2,3-B]Indole Synonym
- 9H-Pyrido[2,3-b]indol-2-amine Synonym
- 9H-Pyrido[2,3-b]indole, 2-amino- Synonym
- 1H-Pyrido[2,3-b]indol-2-amine Synonym
- 2-Amino-9H-pyrido[2,3-b]indole Synonym
- 9H-1,9-Diazafluoren-2-amine Synonym
- 2-Amino-α-carboline Synonym
- AaC Synonym
- AαC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.21 g/mol | CAS Common Chemistry |
| 183.21400000000003 g/mol | RDKit | |
| 183.214 g/mol | RDKit | |
| 184.222 g/mol | chempirical lib | |
| Canonical SMILES | N=1C(N)=CC=C2C1NC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=FJTNLJLPLJDTRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | 2-Amino-9H-pyrido[2,3-b]indole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.43 Ų | RDKit |
| LogP | 2.1286699999999996 | RDKit |
| 2.1287 | RDKit | |
| Molar Refractivity | 56.01010000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.079647288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 183.21 g/mol. Edit any field — others recompute live.
