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Molecule
2-Amino-1-Methyl-6-Phenylimidazo(4,5-B)Pyridine
CAS: 105650-23-5 · C13H12N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105650-23-5
- Molecular Formula
- C13H12N4
- Molecular Mass
- 224.27 g/mol
Identifiers
CAS Registry Number
105650-23-5
SMILES
Cn1c(=N)[nH]c2ncc(-c3ccccc3)cc21
InChI Key
UQVKZNNCIHJZLS-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
Names and Synonyms
- 2-Amino-1-Methyl-6-Phenylimidazo(4,5-B)Pyridine Systematic Name
- 1H-Imidazo[4,5-b]pyridin-2-amine, 1-methyl-6-phenyl- Synonym
- 1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine Synonym
- 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine Synonym
- PhIP Synonym
- 2-Amino-1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridine Synonym
- 1-Methyl-6-phenylimidazo[4,5-b]pyridin-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.27 g/mol | CAS Common Chemistry |
| 224.26700000000002 g/mol | RDKit | |
| 224.267 g/mol | RDKit | |
| 225.275 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine | CAS Common Chemistry |
| Canonical SMILES | N1=CC(=CC2=C1N=C(N)N2C)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=UQVKZNNCIHJZLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 322-324 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine | CAS Common Chemistry |
| 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 57.46 Ų | RDKit |
| LogP | 2.0478699999999996 | RDKit |
| 2.0479 | RDKit | |
| Molar Refractivity | 66.35540000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 224.106196384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 224.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12N4.
