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Molecule
Imidazo[1,2-A]Pyridine-8-Carboxylic Acid, Hydrochloride (1:1)
CAS: 145335-90-6 · C8H7ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 145335-90-6
- Molecular Formula
- C8H7ClN2O2
- Molecular Mass
- 198.61 g/mol
Identifiers
CAS Registry Number
145335-90-6
SMILES
Cl.O=C(O)c1cccn2ccnc12
InChI Key
XRQZBGADESKIBB-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2.ClH/c11-8(12)6-2-1-4-10-5-3-9-7(6)10;/h1-5H,(H,11,12);1H
Names and Synonyms
- Imidazo[1,2-A]Pyridine-8-Carboxylic Acid, Hydrochloride (1:1) Systematic Name
- Imidazo[1,2-a]pyridine-8-carboxylic acid, hydrochloride (1:1) Synonym
- Imidazo[1,2-a]pyridine-8-carboxylic acid, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.61 g/mol | CAS Common Chemistry |
| 198.609 g/mol | RDKit | |
| 199.614 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1=CC=CN2C=CN=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2.ClH/c11-8(12)6-2-1-4-10-5-3-9-7(6)10;/h1-5H,(H,11,12);1H | CAS Common Chemistry |
| InChI Key | InChIKey=XRQZBGADESKIBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Imidazo[1,2-a]pyridine-8-carboxylic acid, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.599999999999994 Ų | RDKit |
| 54.6 Ų | RDKit | |
| LogP | 1.4543000000000001 | RDKit |
| 1.4543 | RDKit | |
| Molar Refractivity | 49.39930000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.019605144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 198.61 g/mol. Edit any field — others recompute live.
